Supplementary information for GUAPOS VI publication in A&A

Supplementary information S 1. Description of the LTE fits of the detected molecules towards the G31.41 shock position In the following subsections, we describe the LTE fits of all the detected molecules in the G31.41 shock region, whose results are summarized in Table B.1. The transitions used for each molecule are listed in Supplementary Table S 1, and they are plotted in Figs. 2, 3 and 4, and in the Supplementary Appendix S 3. S 1.1. Deuterated Ammonia (NH2D) Two transitions of NH2D, 11,1,0→10,1,1and 11,1,1→10,1,0are detected (see Supplementary Fig. S 1). In this case, we add a second component to reproduce the line profile, and we fit the temperature value of each component to 20 K (see Table B.1), as explained in Sect. 3.2.1. The transitions are optically thin in both components (τ <0.088, see Supplementary Table S 1). We derive values of the column densities for the two components of 7.5 and 2.2 ×1013 cm−2. S 1.2. Ethynyl (CCH) The hyperfine transitions of the 1 →0 rotational transition are clearly detected, and they appear unblended, as shown in Supplementary Fig. S 2. The transitions are optically thin, covering a range of τfrom 0.08 to 0.4 (see Supplementary Table S 1). Despite all the transitions sharing the same Eup of 4.2 K (Supplementary Table S 1), the different line opacities allow to constrain the excitation temperature to 13±7. The derived column density is 9.2×1014 cm−2. S 1.3. Hydrogen cyanide (HCN) The HCN 1 →0 transition appears in absorption, which can be due to filtering of extended emission by the interferometer and/or possible infall motions (see Supplementary Fig. S 3). This prevent us to perform a proper fit. Therefore, we estimated its column density using one of their isotopologues. H13CN is optically ticker than HC15N (τ=0.13 and 0.056 respectively; see Supplementary Table S 1). Therefore, we use HC15N molecule to obtain the fit of HCN. Fitting its temperature to 20 K, and using the 14N/15N isotopic ratio, we obtained a final HCN column density of 4.4×1015 cm−2(see Table B.1). S 1.4. Hydrogen cyanide (HNC) Similarly to HCN, the HNC 1 →0 transition shows an absorption profile probably due to filtering of extended emission and/or infall, which prevents us to perform the fit (see Supplementary Fig. S 4). The 1−0 transitions of the HN13C and H15NC isotopologues are detected and appear unblended (see Supplementary Fig. S 4). Since the H15NC line is very weak and close to the noise of the spectrum, we have chosen HN13C to obtain the HNC column density. We derived a value of 4.9×1014 cm−2by applying the 12C/13C isotopic ratio (see Table B.1). S 1.5. Carbon monoxide (CO) The 1 →0 transitions of CO and 13CO also show line profiles severely affected by absorption (see Supplementary Fig. S 5), so we have not performed their fits. The remaining detected isotopologues (C18O, C17O and 13C18O) are significantly less affected by the absorption, and hence we performed the LTE fits. We used the optically thinner isotopologue 13C18O to derive the CO column density. Using the 12C/13C and 16O/18O isotopic ratios, we obtained a column density for CO of 1.5×1019 cm−2(see Table B.1). S 1.6. Diazenylium (N2H+) The pattern of hyperfine transitions of N2H+1→0 is detected (see Supplementary Fig. S 6). We fitted the hyperfine components using the HFS entry of CDMS. The transitions are optically thin (τ<0.21, see Supplementary Table S 1). The obtained column density is 6.7 ×1013 cm−2(Table B.1). S 1.7. Methanimine (H2CNH) We detected the low-energy 40,4→31,3transitions of H2CNH, which appear unblended (see Supplementary Fig. S 7). The transition is optically thin (τ=0.015, see Supplementary Table S 1). Fitting the excitation temperature to 20 K, the derived column density is 1.8 ×1014 cm−2(Table B.1). S 1.8. Oxomethylium (HCO+) The 1 →0 transition of the main isotopologue of HCO+is affected by absorption, due to filtering of extended emission and/or infall (see Supplementary Fig. S 8). Therefore to obtain a reliable column density, we used an isotopologue. The HC17O+isotopologue is not detected, and hence we derived an upper limit (Table B.1). The transitions of H13CO+and HC18O+are detected, and appear Article number, page 1 of 30 A&A proofs: manuscript no. output unblended (Supplementary Fig. S 8). We used HC18O+because is optically thinner (see Supplementary Table S 1). Using the 16O/18O ratio we derived a HCO+column density of 1.1 ×1015 cm−2(Table B.1). S 1.9. Formaldehyde (H2CO) The 61,5→61,6transition of H2CO is detected (see Supplementary Fig. S 9). Using a fixed temperature of 20 K, we obtained a column density of 1.4×1015 cm−2(Table B.1), and a opacity of τ=0.019 (Supplementary Table S 1). S 1.10. Methanol (CH3OH) Several transitions of CH3OH, shown in Supplementary Fig. S 10, are detected. For this molecule, the addition of a second broader component was needed to properly fit the observed line profiles, which present high velocity wings. The transitions are optically thin, except the 20,2,0→10,1,0transition, which is slightly optically thick (τ=0.52 and τ=0.32 for the broad and narrow component respectively, see Supplementary Table S 1). The Tex derived for the narrow and broad components converge to 20.5±1.8 K and 9.9±0.9 K, respectively (Table B.1). We derived column densities of 3.5 and 3.8 ×1015 cm−2for the narrow and broad components, respectively. S 1.11. Cyclopropenylidene (c-C3H2) The 21,2,0→10,1,0transition is clearly detected (see Supplementary Fig. S 11). Using a fixed value of Tex=20 K, the fit provides a line opacity of τ=2 (see Supplementary Table S 1). We also searched for the 13C isotopologues, but they are not detected. We thus consider the value for the column density obtained from the main isotopologue, which is 5.0 ×1013 cm−2. S 1.12. Propyne (CH3CCH) The Kladders of the J=5→4 and J=6→5 rotational transitions of CH3CCH are detected (see Supplementary Fig. S 12). The fit provides Tex=37±3 K, and N=8.6 ×1014 cm−2(Table B.1), and low line opacities (τ < 0.046, see Supplementary Table S 1). S 1.13. Methyl cyanide (CH3CN) The Kladders of the J=5→4 and J=6→5 rotational transitions of CH3CN transitions are detected (Supplementary Fig. S 13). The fit provides Tex=58±3 K, and N=2.4 ×1014 cm−2(Table B.1), and low line opacities (τ < 0.054, see Supplementary Table S 1). S 1.14. Cyanamide (NH2CN) The 51,5,0→41,4,0and 51,4,0→41,3,0transitions are detected (Supplementary Fig. S 14). Since both transitions have the same Eup (Supplementary Table S 1), we fixed Tex to 20 K, and obtained N=5.0 ×1012 cm−2(Table B.1). S 1.15. Ketene (H2CCO) The 51,5→41,4, 51,4→41,3, and 50,5→40,4transitions are detected (Supplementary Fig. S 15). Using a fixed value of Tex=20 K we derived a column density of 7.1 ×1013 cm−2(Table B.1), and optically thin lines (τ<0.019, see Supplementary Table S 1). S 1.16. Isocyanic acid (HNCO) Multiple 50,5,X→40,4,Xand 40,4,X→30,3,Xtransitions (see Supplementary Table S 1) are detected, as shown in Supplementary Fig. S 16. The fit provides Tex=15.0±1.6 K, and N=2.6 ×1014 cm−2(Table B.1). S 1.17. Acetaldehyde (CH3CHO) Multiple transitions of this molecule, shown in Fig. 2, are detected, covering a wide range of Eup (see Supplementary Table S 1), which allows to properly constrain the excitation temperature. We derived Tex=13.3±0.8 K, and N=2.0 ×1014 cm−2(Table B.1). The transitions are optically thin (τ<0.070, see Supplementary Table S 1). S 1.18. Carbon monosulfide (CS) The CS 2 →1 rotational transition shows an absorption profile probably due to filtering of extended emission and/or infall, which prevents us to perform the fit (Supplementary Fig. S 17). Multiple isotopologues of are also detected: 13CS, C33S, C34S, C36S and 13C34S, as shown in Supplementary Fig. S 17. Since the spectral setup inly covers a single rotational transition, we fixed Tex to 20 K. 13CS and C34S isotopologues are optically thick (τ=0.32 and 0.38 respectively, see Supplementary Table S 1), while C33S has a slightly lower line opacity (τ=0.24). Despite both remaining isotopologues being optically thin (τ∼0.01), we choose C36S over 13C34S to obtain the column density of the main molecule because the resultant column density of CS is slightly higher (a factor of Article number, page 2 of 30 1.5) using C36S. Finally, we apply the 32S/34S and 34S/36S isotopic ratios to the C36S isotopologue, thus we obtained a CS column density of 9 ×1015 cm−2. S 1.19. Formamide (NH2CHO) The transitions of NH2CHO are unblended, except for the 50,5,X→40,4,Xand 51,4,X→41,3,Xtransitions which are contaminated with an unidentified species, nevertheless, they help to reproduce the observed spectrum (see Fig. 3). The FWHM is fixed to 6.5 km s−1(see Table B.1), obtaining an optically thin LTE fit (τ<0.014; see Supplementary Table S 1). We derive a column density for 2.63 ×1013 cm−2for NH2CHO. S 1.20. Thiomethylium (HCS+) The only 2 →1 HCS+transition is detected (see Supplementary Fig. S 18). The temperature is fixed to 20K (see Table B.1) because there is only one transition available. The fit provides optically thin transitions (τ=0.061, see Supplementary Table S 1) and a resultant column density of 3.1 ×1013 cm−2. S 1.21. Thioformaldehyde (H2CS) Three H2CS transitions are detected (see Supplementary Fig. S 19). Due to the broader line profile and high velocity wings, we use two components to perform the fit. The obtained fit have a temperature of 25±4 K and 69 ±24 K for the narrow and broad component, respectively (see Table B.1). The resultant the LTE fit have optically thin transitions (τ<0.099, see Supplementary Table S 1). We obtained a column density of 0.19 (narrow) and 1.3 (broad) ×1015 cm−2for each component. S 1.22. Dimethyl ether (CH3OCH3) The multiple CH3OCH3transitions are detected (see Supplementary Fig. S 20) and the 42,3,X→41,4,Xtransitions despite their faintness, they contribute to reproduce the observed spectrum. The FWHM is fixed to 6.5 km s−1(see Table B.1), the transitions of the resultant fit are optically thin (τ<0.009, see Supplementary Table S 1) and the derived column density of CH3OCH3is 3.8 ×1014 cm−2. S 1.23. Nitrogen Sulfide (NS) The 31,3,X→2−1,2,Xand 3−1,3,X→21,2,Xtransitions are detected (see Supplementary Fig. S 21). We fixed the temperature to T=20 K (see Table B.1) because the energy of the transitions is very similar (Eup ∼8.8 K). The fit that we obtained have optically thin transitions (τ<0.096, see Supplementary Table S 1) and the column density is 2.5 ×1014 cm−2. S 1.24. Ethanol (C2H5OH) The multiple C2H5OH transitions are detected (see Supplementary Fig. S 22). We perform the LTE fit obtaining Tex =23 ±4 (see Table B.1) and optically thin lines (τ<0.009, see Supplementary Table S 1). We obtained a column density of 3.4 ×1014 cm−2. S 1.25. Methyl mercaptan (CH3SH) The CH3SH transitions are unblended except for the 41,3,1→31,2,1transition, which is slightly blended with H2C34S (see Fig. 4). We perform the fit and we obtained optically thin lines (τ<0.032, see Supplementary Table S 1). The resultant column density of the fit is 1.3 ×1014 cm−2. S 1.26. Cyanoacetylene (HC3N) The three HC3N transitions are detected (see Supplementary Fig. S 23). We add a second component to fit this molecule due to the broadening of the line profile and high velocity wings. However, the fit provides us with slightly optically thick lines (τ<0.23, see Supplementary Table S 1). Therefore, we search for isotopologues and we detected three (see Supplementary Fig. S 23): H13CCCN, HC13CCN and HCC13CN. Two out of three transitions of HCC13CN are not well fitted with respect to the observed spectrum. Thus, we will use the H13CCCN and HC13CCN isotopologues to obtain HC3N column density. The only blended transition of both isotopologues is the 11 →10 of H13CCCN which is blended with CH3CN. The FWHM of H13CCCN and HCC13CN is fixed to 4.5 km s−1which is the value which that converged for the HC13CCN isotopologue (see Table B.1). The fit shows that they are also optically thin (τ<0.011). Thus, we used the column densities of H13CCCN and HC13CCN to obtain the value for HC3N. Using the 12C/13C ratio, we derive a column density value of 1.5 ×1014 cm−2. Article number, page 3 of 30 A&A proofs: manuscript no. output S 1.27. Vinyl cyanide (C2H3CN) Several C2H3CN transitions are detected (see Supplementary Fig. S 24). There are only two blended transitions: 100,10 →90,9 and 101,9→91,8with C2H5OH and H13CCCN, respectively, and they help to reproduce the observational spectrum. We fixed the FWHM to 6.5 km s−1(see Table B.1) and the transitions of the fit are optically thin (τ<0.031, see Supplementary Table S 1). The column density for C2H3CN is 3.2 ×1013 cm−2. S 1.28. Methyl formate (CH3OCHO) Multiple CH3OCHO transitions are detected (see Supplementary Fig. S 25). The excitation temperature of the fit is 26 ±12 K (see Table B.1) and the transitions are optically thin (τ<0.003, see Supplementary Table S 1). The column density obtained is 1.3 ×1014 cm−2. S 1.29. Carbonyl sulfide (OCS) Three transitions of OCS are detected (see Supplementary Fig. S 26). To reproduce the broad line profile, we add a second component to the fit. We fix the temperature of the narrow component (see Table B.1) and the transitions of the resultant fit are optically thin (τ<0.13, see Supplementary Table S 1). We obtained these column densities for each component, 8.3 (narrow) and 10.8 (broad) ×1014 cm−2. S 1.30. Cyanodiacetylene (HC5N) Several HC5N transitions are detected (see Supplementary Fig. S 27). The fit converged, the transitions are optically thin (τ<0.005, see Supplementary Table S 1) and the obtained temperature is Tex =38 ±12 K. The resultant column density value is 1 ×1013 cm−2. S 2. Molecular transitions used in the analysis The transitions used for the MADCUBA fits of the molecular emission of the analyzed species in this work towards G31.41+0.31 shock and core (see Table B.1, B.1 and 2) are listed in Supplementary Table S 1 and S 2, respectively. The transitions of G31.41 shock are plotted in Supplementary Appendices S 3 and S 4, and for G31.41 core in Supplementary Appendices S 7 and S 8. Table S 1: List of the transitions of the molecules analyzed in this work in G31.41 shock that were used to perform the MADCUBA fits to obtain their physical parameters (see Table B.1 and Table B.2) ordered by increasing molecular mass. Molecule Frequency Transition log I Eup Area τ (GHz) (nm2MHz) (K) (K km s−1) Detected molecules NH2D 85.92628 11,1,0→10,1,1−3.4580 20.679 5.00 ±0.17 0.088 ±0.007 NH2D 85.92628 11,1,0→10,1,1−3.4580 20.679 1.51 ±0.15 0.035 ±0.007 NH2D 110.15359 11,1,1→10,1,0−3.7187 21.259 2.14 ±0.17 0.038 ±0.007 NH2D 110.15359 11,1,1→10,1,0−3.7187 21.259 0.64 ±0.15 0.015 ±0.007 CCH 87.28410 12,1→01,1−5.2060 4.1911 1.2±0.2 0.04 ±0.03 CCH 87.31690 12,2→01,1−4.2140 4.1927 10.2±0.2 0.4±0.2 CCH 87.32859 12,1→01,0−4.5166 4.1911 5.4±0.2 0.20 ±0.11 CCH 87.40199 11,1→01,1−4.5159 4.1968 5.4±0.2 0.20 ±0.11 CCH 87.40716 11,0→01,1−4.9121 4.1970 2.3±0.2 0.08 ±0.04 CCH 87.44647 11,1→01,0−5.2044 4.1968 1.2±0.2 0.04 ±0.03 H13CN 86.33873 11→01−3.0246 4.1436 9.6±1.1 0.08 ±0.03 H13CN 86.34016 12→01−2.8027 4.1437 15.8±1.1 0.13 ±0.03 H13CN 86.34225 10→01−3.5017 4.1438 3.3±1.1 0.03 ±0.03 HC15N 86.05497 1 →0−2.5525 4.1300 4.4±0.3 0.056 ±0.012 H15NC 88.86571 1 →0−2.5690 4.2649 0.46 ±0.05 (8.5±1.9) ·10−3 HN13C 87.09083 1 →0−2.4894 4.1797 4.44 ±0.16 0.090 ±0.007 C17O 112.35878 12→03−5.6952 5.3924 2.07 ±0.17 0.39 ±0.13 C17O 112.35898 14→03−5.3942 5.3924 3.70 ±0.18 0.8±0.3 C17O 112.36001 13→03−5.5191 5.3924 2.94 ±0.18 0.59 ±0.19 C18O 109.78217 1 →0−5.0708 5.2687 29.3±0.7 0.93 ±0.08 13C18O 104.71140 12→01−5.3069 5.0254 0.52 ±0.11 0.013 ±0.005 13C18O 104.71140 11→01−5.6079 5.0254 0.26 ±0.11 (6 ±5) ·10−3 N2H+93.17162 11,0→01,1−3.7697 4.4715 1.3±1.8 0.03 ±0.09 N2H+93.17191 11,2→01,2−3.1439 4.4715 5.2±1.8 0.13 ±0.09 N2H+93.17191 11,2→01,1−3.8803 4.4715 1.0±1.8 0.02 ±0.09 N2H+93.17205 11,1→01,0−3.5859 4.4715 1.9±1.8 0.05 ±0.09 Article number, page 4 of 30 Table S 1: Continued. Molecule Frequency Transition log I Eup Area τ (GHz) (nm2MHz) (K) (K km s−1) N2H+93.17205 11,1→01,2−3.7225 4.4715 1.4±1.8 0.03 ±0.09 N2H+93.17205 11,1→01,1−4.2155 4.4715 0.5±1.8 0.01 ±0.08 N2H+93.17347 12,2→01,1−3.1439 4.4716 5.2±1.8 0.13 ±0.09 N2H+93.17347 12,2→01,2−3.8803 4.4716 1.0±1.8 0.02 ±0.09 N2H+93.17377 12,3→01,2−2.9246 4.4716 8.4±1.8 0.21 ±0.10 N2H+93.17396 12,1→01,1−3.4811 4.4716 2.5±1.8 0.06 ±0.09 N2H+93.17396 12,1→01,0−3.7972 4.4716 1.2±1.8 0.03 ±0.09 N2H+93.17396 12,1→01,2−4.6978 4.4716 0.2±1.8 0.00 ±0.08 N2H+93.17626 10,1→01,2−3.5224 4.4718 2.2±1.8 0.05 ±0.09 N2H+93.17626 10,1→01,1−3.9256 4.4718 0.9±1.8 0.02 ±0.09 N2H+93.17626 10,1→01,0−4.0417 4.4718 0.7±1.8 0.02 ±0.08 H2CNH 105.79406 40,4→31,3−3.9162 30.619 2.34 ±0.09 0.015 ±0.002 H13CO+86.75429 1 →0−2.2808 4.1635 6.22 ±0.19 0.138 ±0.010 HC18O+85.16222 1 →0−2.3049 4.0871 1.88 ±0.17 0.042 ±0.008 H2CO 101.33299 61,5→61,6−4.0441 87.564 1.06 ±0.12 0.019 ±0.005 CH3OH 85.56813 62,4,2→71,7,2−5.0811 74.657 1.1±0.5 0.013 ±0.017 CH3OH 85.56813 62,4,2→71,7,2−5.0811 74.657 0.1±1.1 0.00 ±0.04 CH3OH 95.91431 21,2,0→11,1,0−5.1228 21.444 9.6±0.5 0.12 ±0.02 CH3OH 95.91431 21,2,0→11,1,0−5.1228 21.444 11.9±1.1 0.09 ±0.05 CH3OH 96.73936 21,2,2→11,1,2−5.1027 12.5411 28.2±1.1 0.22 ±0.06 CH3OH 96.73936 21,2,2→11,1,2−5.1027 12.5411 14.7±0.5 0.18 ±0.03 CH3OH 96.74137 20,2,0→10,1,0−4.9699 6.9643 60.3±1.1 0.52 ±0.10 CH3OH 96.74137 20,2,0→10,1,0−4.9699 6.9643 24.7±0.5 0.32 ±0.04 CH3OH 96.74455 20,2,1→10,1,1−4.9890 20.089 13.6±0.5 0.17 ±0.03 CH3OH 96.74455 20,2,1→10,1,1−4.9890 20.089 18.0±1.1 0.14 ±0.05 CH3OH 96.75550 21,1,1→11,0,1−5.1139 28.011 7.3±0.5 0.09 ±0.02 CH3OH 96.75550 21,1,1→11,0,1−5.1139 28.011 6.4±1.1 0.05 ±0.05 CH3OH 97.58280 21,1,0→11,0,0−5.1079 21.564 9.8±0.5 0.12 ±0.02 CH3OH 97.58280 21,1,0→11,0,0−5.1079 21.564 12.0±1.1 0.09 ±0.05 CH3OH 107.01383 31,3,0→40,4,0−4.6431 28.348 18.5±0.5 0.24 ±0.03 CH3OH 107.01383 31,3,0→40,4,0−4.6431 28.348 16.4±1.1 0.13 ±0.05 CH3OH 108.89395 00,0,1→11,1,2−5.0938 13.1245 24.7±1.1 0.20 ±0.06 CH3OH 108.89395 00,0,1→11,1,2−5.0938 13.1245 13.1±0.5 0.17 ±0.03 CH3OH 111.28945 72,5,0→81,8,0−4.8266 102.715 0.4±0.5 0.005 ±0.018 CH3OH 111.28945 72,5,0→81,8,0−4.8266 102.715 0.0±1.1 0.00 ±0.05 c-C3H285.33889 21,2,0→10,1,0−3.7184 6.4454 3.99 ±0.16 0.089 ±0.008 CH3CCH 85.44260 53→43−4.7776 77.336 0.87 ±0.13 (8 ±3) ·10−3 CH3CCH 85.45077 52→42−4.9082 41.210 1.51 ±0.13 0.014 ±0.003 CH3CCH 85.45567 51→41−4.8187 19.5308 3.09 ±0.13 0.028 ±0.004 CH3CCH 85.45730 50→40−4.7905 12.3040 3.90 ±0.13 0.036 ±0.004 CH3CCH 102.53035 63→53−4.4777 82.257 1.29 ±0.13 0.012 ±0.003 CH3CCH 102.54014 62→52−4.6526 46.131 2.03 ±0.13 0.019 ±0.003 CH3CCH 102.54602 61→51−4.5822 24.452 3.96 ±0.13 0.037 ±0.004 CH3CCH 102.54798 60→50−4.5595 17.2254 4.93 ±0.13 0.046 ±0.005 CH3CN 91.95873 54,0→44,0−3.8674 127.541 0.9±0.4 (2 ±3) ·10−3 CH3CN 91.97113 5−3,0→43,0−3.5450 77.545 3.9±0.4 (8 ±4) ·10−3 CH3CN 91.97113 53,0→4−3,0−3.5450 77.545 3.9±0.4 (8 ±4) ·10−3 CH3CN 91.97999 52,0→42,0−3.3752 41.825 9.5±0.4 0.021 ±0.004 CH3CN 91.98531 51,0→41,0−3.2861 20.390 15.7±0.4 0.034 ±0.004 CH3CN 91.98709 50,0→40,0−3.2580 13.2441 18.4±0.4 0.040 ±0.004 CH3CN 110.33035 65,0→55,0−3.8013 197.098 0.3±0.4 (1 ±4) ·10−3 CH3CN 110.34947 64,0→54,0−3.4485 132.837 1.9±0.4 (4 ±4) ·10−3 CH3CN 110.36435 6−3,0→53,0−3.2456 82.842 6.0±0.4 0.013 ±0.004 CH3CN 110.36435 63,0→5−3,0−3.2456 82.842 6.0±0.4 0.013 ±0.004 CH3CN 110.37499 62,0→52,0−3.1201 47.122 13.2±0.4 0.029 ±0.004 CH3CN 110.38137 61,0→51,0−3.0501 25.687 20.8±0.4 0.046 ±0.004 CH3CN 110.38350 60,0→50,0−3.0275 18.5417 24.2±0.4 0.054 ±0.005 NH2CN 99.31120 51,5,0→41,4,0−3.0431 28.797 1.05 ±0.09 (9 ±3) ·10−3 NH2CN 100.62950 51,4,0→41,3,0−3.0319 28.987 1.06 ±0.09 (9 ±3) ·10−3 Article number, page 5 of 30 A&A proofs: manuscript no. output Table S 1: Continued. Molecule Frequency Transition log I Eup Area τ (GHz) (nm2MHz) (K) (K km s−1) H2CCO 100.09451 51,5→41,4−3.7629 27.463 1.69 ±0.13 0.019 ±0.004 H2CCO 101.03663 50,5→40,4−4.1955 14.5474 1.13 ±0.13 0.013 ±0.004 H2CCO 101.98143 51,4→41,3−3.7471 27.735 1.70 ±0.13 0.019 ±0.004 HNCO 87.59656 41,4,3→31,3,3−5.4785 53.785 0.0±0.3 0.000 ±0.011 HNCO 87.59734 41,4,5→31,3,4−4.1872 53.785 0.4±0.3 0.004 ±0.011 HNCO 87.59734 41,4,4→31,3,3−4.3024 53.785 0.3±0.3 0.003 ±0.011 HNCO 87.59734 41,4,3→31,3,2−4.4205 53.785 0.2±0.3 0.002 ±0.011 HNCO 87.59799 41,4,4→31,3,4−5.4785 53.785 0.0±0.3 0.000 ±0.011 HNCO 87.92438 40,4,3→30,3,3−5.3846 10.5494 0.4±0.3 0.003 ±0.011 HNCO 87.92504 40,4,3→30,3,4−7.1840 10.5493 0.0±0.3 0.000 ±0.011 HNCO 87.92525 40,4,5→30,3,4−4.0933 10.5493 7.6±0.3 0.067 ±0.014 HNCO 87.92525 40,4,4→30,3,3−4.2085 10.5494 5.9±0.3 0.052 ±0.013 HNCO 87.92525 40,4,3→30,3,2−4.3266 10.5493 4.5±0.3 0.039 ±0.012 HNCO 87.92590 40,4,4→30,3,4−5.3846 10.5493 0.4±0.3 0.003 ±0.011 HNCO 88.23849 41,3,3→31,2,3−5.4722 53.862 0.0±0.3 0.000 ±0.011 HNCO 88.23904 41,3,5→31,2,4−4.1809 53.862 0.4±0.3 0.004 ±0.011 HNCO 88.23904 41,3,4→31,2,3−4.2961 53.862 0.3±0.3 0.003 ±0.011 HNCO 88.23904 41,3,3→31,2,2−4.4142 53.862 0.2±0.3 0.002 ±0.011 HNCO 88.23951 41,3,4→31,2,4−5.4722 53.862 0.0±0.3 0.000 ±0.011 HNCO 109.90492 50,5,4→40,4,4−5.2946 15.8239 0.3±0.3 0.003 ±0.011 HNCO 109.90576 50,5,6→40,4,5−3.8241 15.8239 8.2±0.3 0.074 ±0.014 HNCO 109.90576 50,5,5→40,4,4−3.9143 15.8239 6.7±0.3 0.060 ±0.013 HNCO 109.90576 50,5,4→40,4,3−4.0058 15.8239 5.5±0.3 0.049 ±0.013 HNCO 109.90643 50,5,5→40,4,5−5.2945 15.8240 0.3±0.3 0.003 ±0.011 CH3CHO 93.58091 51,5,0→41,4,0−4.4093 15.7469 3.93 ±0.14 0.057 ±0.008 CH3CHO 93.59523 51,5,1→41,4,1−4.4093 15.8216 3.91 ±0.14 0.057 ±0.008 CH3CHO 95.94744 50,5,2→40,4,2−4.3672 13.9338 4.80 ±0.14 0.070 ±0.008 CH3CHO 95.96346 50,5,0→40,4,0−4.3672 13.8368 4.83 ±0.14 0.070 ±0.008 CH3CHO 96.27425 52,4,0→42,3,0−4.4528 22.934 2.09 ±0.14 0.030 ±0.007 CH3CHO 96.36779 53,3,0→43,2,0−4.5863 34.256 0.69 ±0.14 (10 ±7) ·10−3 CH3CHO 96.36837 53,2,2→43,1,2−4.5863 34.260 0.69 ±0.14 (10 ±7) ·10−3 CH3CHO 96.37179 53,2,0→43,1,0−4.5863 34.256 0.69 ±0.14 (10 ±7) ·10−3 CH3CHO 96.42561 52,4,1→42,3,1−4.4539 22.911 2.08 ±0.14 0.030 ±0.007 CH3CHO 96.47552 52,3,2→42,2,2−4.4535 23.025 2.07 ±0.14 0.030 ±0.007 CH3CHO 96.63266 52,3,0→42,2,0−4.4496 22.964 2.09 ±0.14 0.030 ±0.007 CH3CHO 98.86331 51,4,2→41,3,2−4.3627 16.5889 3.92 ±0.14 0.057 ±0.008 CH3CHO 98.90094 51,4,0→41,3,0−4.3622 16.5133 3.94 ±0.14 0.057 ±0.008 CH3CHO 112.24872 61,6,0→51,5,0−4.1738 21.134 3.89 ±0.14 0.057 ±0.008 CH3CHO 112.25451 61,6,1→51,5,1−4.1737 21.209 3.87 ±0.14 0.057 ±0.008 CH3CHO 114.94017 60,6,2→50,5,2−4.1386 19.4500 4.64 ±0.14 0.069 ±0.008 CH3CHO 114.95990 60,6,0→50,5,0−4.1386 19.3539 4.67 ±0.14 0.069 ±0.008 CH3CHO 115.49392 62,5,0→52,4,0−4.1984 28.477 2.13 ±0.14 0.031 ±0.007 CH3CHO 115.69505 62,5,1→52,4,1−4.2029 28.464 2.11 ±0.14 0.031 ±0.007 CH3CHO 115.91032 62,4,2→52,3,2−4.2014 28.588 2.10 ±0.14 0.031 ±0.007 13CS 92.49431 2 →1−2.7959 6.6586 13.2±0.3 0.317 ±0.019 13CS 92.49431 2 →1−2.7959 6.6586 33.2±0.5 0.289 ±0.019 C33S 97.16629 20,1→10,2−4.5142 6.9952 0.5±0.2 0.010 ±0.015 C33S 97.16951 20,2→10,2−3.7080 6.9953 2.9±0.2 0.06 ±0.03 C33S 97.17184 20,4→10,3−3.1340 6.9953 10.2±0.2 0.24 ±0.12 C33S 97.17184 20,3→10,2−3.4138 6.9955 5.6±0.2 0.13 ±0.06 C33S 97.17184 20,1→10,1−3.8152 6.9952 2.3±0.2 0.05 ±0.03 C33S 97.17262 20,2→10,3−4.7360 6.9954 0.3±0.2 0.006 ±0.014 C33S 97.17500 20,3→10,3−3.7818 6.9955 2.4±0.2 0.05 ±0.03 C33S 97.17527 20,2→10,1−3.8152 6.9953 2.3±0.2 0.05 ±0.03 C34S 96.41295 20→10−2.7462 6.9406 17.4±0.4 0.38 ±0.02 C34S 96.41295 20→10−2.7462 6.9406 47.7±0.6 0.35 ±0.02 13C34S 90.92603 2 →1−2.8223 6.5456 1.29 ±0.08 0.014 ±0.003 C36S 95.01672 280 →180 −2.7651 6.8401 0.75 ±0.07 0.011 ±0.003 NH2CHO 84.54142 40,4,3→30,3,3−5.2848 10.1571 0.06 ±0.17 (1 ±6) ·10−3 Article number, page 6 of 30 Table S 1: Continued. Molecule Frequency Transition log I Eup Area τ (GHz) (nm2MHz) (K) (K km s−1) NH2CHO 84.54240 40,4,5→30,3,4−3.9935 10.1572 1.12 ±0.17 0.012 ±0.007 NH2CHO 84.54240 40,4,4→30,3,3−4.1087 10.1572 0.86 ±0.17 (10 ±6) ·10−3 NH2CHO 84.54240 40,4,3→30,3,2−4.2268 10.1572 0.66 ±0.17 (7 ±6) ·10−3 NH2CHO 84.54312 40,4,4→30,3,4−5.2848 10.1572 0.06 ±0.17 (1 ±6) ·10−3 NH2CHO 85.09324 42,2,3→32,1,2−4.3631 22.120 0.24 ±0.17 (3 ±6) ·10−3 NH2CHO 85.09330 42,2,5→32,1,4−4.1298 22.120 0.41 ±0.17 (5 ±6) ·10−3 NH2CHO 85.09332 42,2,3→32,1,3−5.4211 22.120 0.02 ±0.17 (0 ±6) ·10−3 NH2CHO 85.09347 42,2,4→32,1,4−5.4211 22.120 0.02 ±0.17 (0 ±6) ·10−3 NH2CHO 85.09353 42,2,4→32,1,3−4.2450 22.120 0.31 ±0.17 (3 ±6) ·10−3 NH2CHO 87.84853 41,3,4→31,2,4−5.2840 13.5244 0.05 ±0.17 (1 ±6) ·10−3 NH2CHO 87.84886 41,3,3→31,2,2−4.2260 13.5244 0.52 ±0.17 (6 ±6) ·10−3 NH2CHO 87.84891 41,3,5→31,2,4−3.9928 13.5245 0.89 ±0.17 (10 ±6) ·10−3 NH2CHO 87.84898 41,3,4→31,2,3−4.1079 13.5245 0.68 ±0.17 (8 ±6) ·10−3 NH2CHO 87.84946 41,3,3→31,2,3−5.2840 13.5245 0.05 ±0.17 (1 ±6) ·10−3 NH2CHO 102.06241 51,5,4→41,4,4−5.2459 17.6839 0.03 ±0.17 (0 ±6) ·10−3 NH2CHO 102.06431 51,5,6→41,4,5−3.7754 17.6840 1.00 ±0.17 0.011 ±0.007 NH2CHO 102.06438 51,5,4→41,4,3−3.9571 17.6840 0.66 ±0.17 (7 ±6) ·10−3 NH2CHO 102.06438 51,5,5→41,4,4−3.8657 17.6840 0.82 ±0.17 (9 ±6) ·10−3 NH2CHO 102.06595 51,5,5→41,4,5−5.2459 17.6841 0.03 ±0.17 (0 ±6) ·10−3 NH2CHO 105.46330 50,5,4→40,4,4−5.1964 15.2187 0.04 ±0.17 (0 ±6) ·10−3 NH2CHO 105.46426 50,5,6→40,4,5−3.7259 15.2187 1.26 ±0.17 0.014 ±0.007 NH2CHO 105.46429 50,5,4→40,4,3−3.9076 15.2187 0.83 ±0.17 (9 ±7) ·10−3 NH2CHO 105.46433 50,5,5→40,4,4−3.8162 15.2187 1.02 ±0.17 0.012 ±0.007 NH2CHO 105.46511 50,5,5→40,4,5−5.1964 15.2188 0.04 ±0.17 (0 ±6) ·10−3 NH2CHO 105.97232 52,4,4→42,3,4−5.2848 27.185 0.02 ±0.17 (0 ±6) ·10−3 NH2CHO 105.97266 52,4,4→42,3,3−3.9961 27.185 0.34 ±0.17 (4 ±6) ·10−3 NH2CHO 105.97268 52,4,6→42,3,5−3.8144 27.185 0.51 ±0.17 (6 ±6) ·10−3 NH2CHO 105.97283 52,4,5→42,3,4−3.9046 27.185 0.41 ±0.17 (5 ±6) ·10−3 NH2CHO 105.97311 52,4,5→42,3,5−5.2848 27.185 0.02 ±0.17 (0 ±6) ·10−3 NH2CHO 106.54156 52,3,4→42,2,4−5.2802 27.233 0.02 ±0.17 (0 ±6) ·10−3 NH2CHO 106.54177 52,3,4→42,2,3−3.9914 27.233 0.34 ±0.17 (4 ±6) ·10−3 NH2CHO 106.54178 52,3,6→42,2,5−3.8098 27.233 0.51 ±0.17 (6 ±6) ·10−3 NH2CHO 106.54187 52,3,5→42,2,4−3.9000 27.233 0.41 ±0.17 (5 ±6) ·10−3 NH2CHO 106.54204 52,3,5→42,2,5−5.2802 27.233 0.02 ±0.17 (0 ±6) ·10−3 NH2CHO 109.75324 51,4,5→41,3,5−5.1842 18.7917 0.03 ±0.17 (0 ±6) ·10−3 NH2CHO 109.75355 51,4,4→41,3,3−3.8954 18.7917 0.67 ±0.17 (8 ±6) ·10−3 NH2CHO 109.75358 51,4,6→41,3,5−3.7137 18.7917 1.01 ±0.17 0.011 ±0.007 NH2CHO 109.75362 51,4,5→41,3,4−3.8039 18.7917 0.82 ±0.17 (9 ±7) ·10−3 NH2CHO 109.75403 51,4,4→41,3,4−5.1842 18.7917 0.03 ±0.17 (0 ±6) ·10−3 HCS+85.34789 2 →1−2.9031 6.1441 4.17 ±0.16 0.061 ±0.006 H2CS 101.47762 31,3→21,2−3.6341 22.930 6.57 ±0.17 0.097 ±0.018 H2CS 101.47762 31,3→21,2−3.6341 22.930 18.2±0.3 0.021 ±0.010 H2CS 103.03999 32,2→22,1−4.3594 62.592 0.27 ±0.17 (4 ±6) ·10−3 H2CS 103.03999 32,2→22,1−4.3594 62.592 2.5±0.3 (2.9±1.9) ·10−3 H2CS 103.04022 30,3→20,2−4.0278 9.8908 4.36 ±0.17 0.064 ±0.013 H2CS 103.04022 30,3→20,2−4.0278 9.8908 8.1±0.3 (9 ±5) ·10−3 H2CS 103.05181 32,1→22,0−4.3593 62.593 0.27 ±0.17 (4 ±6) ·10−3 H2CS 103.05181 32,1→22,0−4.3593 62.593 2.5±0.3 (2.9±1.9) ·10−3 H2CS 104.61704 31,2→21,1−3.6079 23.231 6.69 ±0.17 0.099 ±0.019 H2CS 104.61704 31,2→21,1−3.6079 23.231 18.7±0.3 0.022 ±0.011 CH3OCH390.93751 60,6,0→51,5,0−5.7994 18.9745 0.27 ±0.12 (2 ±3) ·10−3 CH3OCH390.93811 60,6,1→51,5,1−5.3735 18.9758 0.73 ±0.12 (6 ±3) ·10−3 CH3OCH390.93870 60,6,5→51,5,5−6.2764 18.9759 0.09 ±0.12 (1 ±3) ·10−3 CH3OCH390.93871 60,6,3→51,5,3−5.9756 18.9759 0.18 ±0.12 (1 ±3) ·10−3 CH3OCH393.85444 42,3,3→41,4,3−6.1525 14.7172 0.14 ±0.12 (1 ±3) ·10−3 CH3OCH393.85456 42,3,5→41,4,5−5.9763 14.7171 0.21 ±0.12 (2 ±3) ·10−3 CH3OCH393.85711 42,3,1→41,4,1−5.5504 14.7172 0.56 ±0.12 (4 ±3) ·10−3 Article number, page 7 of 30 A&A proofs: manuscript no. output Table S 1: Continued. Molecule Frequency Transition log I Eup Area τ (GHz) (nm2MHz) (K) (K km s−1) CH3OCH393.85973 42,3,0→41,4,0−5.7544 14.7172 0.35 ±0.12 (3 ±3) ·10−3 CH3OCH396.84724 52,4,3→51,5,3−6.0392 19.2593 0.15 ±0.12 (1 ±3) ·10−3 CH3OCH396.84729 52,4,5→51,5,5−6.3404 19.2593 0.07 ±0.12 (1 ±3) ·10−3 CH3OCH396.84989 52,4,1→51,5,1−5.4372 19.2593 0.59 ±0.12 (4 ±3) ·10−3 CH3OCH396.85251 52,4,0→51,5,0−5.8631 19.2593 0.22 ±0.12 (2 ±3) ·10−3 CH3OCH399.32436 41,4,3→30,3,3−5.9773 10.2138 0.24 ±0.12 (2 ±3) ·10−3 CH3OCH399.32436 41,4,5→30,3,5−5.8012 10.2138 0.36 ±0.12 (3 ±3) ·10−3 CH3OCH399.32522 41,4,1→30,3,1−5.3752 10.2124 0.96 ±0.12 (7 ±4) ·10−3 CH3OCH399.32607 41,4,0→30,3,0−5.5793 10.2123 0.60 ±0.12 (5 ±3) ·10−3 CH3OCH3111.78225 74,4,3→85,3,3−8.5795 60.631 0.00 ±0.12 (0 ±3) ·10−3 CH3OCH3111.78260 70,7,0→61,6,0−5.3051 25.249 0.54 ±0.12 (4 ±3) ·10−3 CH3OCH3111.78312 70,7,1→61,6,1−5.1010 25.249 0.87 ±0.12 (7 ±3) ·10−3 CH3OCH3111.78363 70,7,5→61,6,5−5.5269 25.250 0.32 ±0.12 (2 ±3) ·10−3 CH3OCH3111.78363 70,7,3→61,6,3−5.7030 25.250 0.22 ±0.12 (2 ±3) ·10−3 CH3OCH3115.54399 51,5,3→40,4,3−5.7603 14.6122 0.29 ±0.12 (2 ±3) ·10−3 CH3OCH3115.54400 51,5,5→40,4,5−6.0613 14.6122 0.14 ±0.12 (1 ±3) ·10−3 CH3OCH3115.54481 51,5,1→40,4,1−5.1583 14.6106 1.14 ±0.12 (9 ±4) ·10−3 CH3OCH3115.54562 51,5,0→40,4,0−5.5843 14.6107 0.43 ±0.12 (3 ±3) ·10−3 NS 115.15394 31,3,4→2−1,2,3−3.3836 8.8381 9.3±0.2 0.096 ±0.007 NS 115.15681 31,3,3→2−1,2,2−3.5843 8.8398 5.9±0.2 0.060 ±0.007 NS 115.16298 31,3,2→2−1,2,1−3.8096 8.8413 3.6±0.2 0.036 ±0.006 NS 115.18534 31,3,2→2−1,2,2−4.3045 8.8412 1.1±0.2 0.011 ±0.006 NS 115.19146 31,3,3→2−1,2,3−4.3045 8.8399 1.1±0.2 0.011 ±0.006 NS 115.48941 3−1,3,3→21,2,3−4.3015 8.8957 1.2±0.2 0.011 ±0.006 NS 115.52460 3−1,3,2→21,2,2−4.3015 8.8935 1.2±0.2 0.011 ±0.006 NS 115.55625 3−1,3,4→21,2,3−3.3807 8.8989 9.3±0.2 0.096 ±0.007 NS 115.57076 3−1,3,3→21,2,2−3.5814 8.8957 5.9±0.2 0.060 ±0.007 NS 115.57195 3−1,3,2→21,2,1−3.8067 8.8934 3.6±0.2 0.036 ±0.006 C2H5OH 85.26549 60,6,2→51,5,2−5.1507 17.4834 1.23 ±0.12 (6 ±3) ·10−3 C2H5OH 87.71612 52,4,2→51,5,2−5.2625 17.6010 0.92 ±0.12 (5 ±2) ·10−3 C2H5OH 90.11760 41,4,2→30,3,2−5.1938 9.3498 1.46 ±0.12 (7 ±3) ·10−3 C2H5OH 91.48519 62,5,2→61,6,2−5.1662 22.627 0.90 ±0.12 (4 ±2) ·10−3 C2H5OH 100.99011 82,7,2→81,8,2−5.0075 35.173 0.72 ±0.12 (4 ±2) ·10−3 C2H5OH 103.70288 91,8,2→82,7,2−5.1715 40.150 0.39 ±0.12 (2 ±2) ·10−3 C2H5OH 104.48724 70,7,2→61,6,2−4.8788 23.251 1.50 ±0.12 (7 ±3) ·10−3 C2H5OH 104.80862 51,5,2→40,4,2−4.9749 13.3914 1.78 ±0.12 (9 ±3) ·10−3 C2H5OH 106.72356 92,8,2→91,9,2−4.9393 42.688 0.59 ±0.12 (3 ±2) ·10−3 C2H5OH 112.80719 22,1,2→11,0,2−5.2320 7.5372 1.16 ±0.12 (6 ±3) ·10−3 C2H5OH 114.06494 22,0,2→11,1,2−5.2326 7.5392 1.15 ±0.12 (6 ±3) ·10−3 CH3SH 100.11022 41,3,0→31,2,0−4.7606 17.0863 1.00 ±0.11 0.019 ±0.010 CH3SH 101.02974 4−1,4,1→3−1,3,1−4.7524 16.6895 1.04 ±0.11 0.020 ±0.010 CH3SH 101.13915 40,4,0→30,3,0−4.7166 12.1359 1.65 ±0.11 0.032 ±0.013 CH3SH 101.13965 40,4,1→30,3,1−4.7183 13.5618 1.46 ±0.11 0.029 ±0.012 CH3SH 101.28437 41,3,1→31,2,1−4.7525 18.3326 0.91 ±0.11 0.018 ±0.009 CH3SH 102.20247 4−1,4,0→3−1,3,0−4.7429 17.3373 1.00 ±0.11 0.020 ±0.010 HC3N 90.97902 10 →9−2.2848 24.015 51.9±0.4 0.23 ±0.02 HC3N 90.97902 10 →9−2.2848 24.015 11.0±0.2 0.14 ±0.03 HC3N 100.07639 11 →10 −2.1673 28.818 52.2±0.4 0.23 ±0.02 HC3N 100.07639 11 →10 −2.1673 28.818 11.4±0.2 0.15 ±0.03 HC3N 109.17363 12 →11 −2.0612 34.057 50.9±0.4 0.23 ±0.02 HC3N 109.17363 12 →11 −2.0612 34.057 11.4±0.2 0.15 ±0.03 H13CCCN 88.16683 10 →9−2.3247 23.272 0.86 ±0.12 0.011 ±0.004 H13CCCN 96.98300 11 →10 −2.2070 27.927 0.83 ±0.12 0.010 ±0.004 H13CCCN 105.79911 12 →11 −2.1007 33.004 0.77 ±0.12 (10 ±4) ·10−3 H13CCCN 114.61499 13 →12 −2.0040 38.505 0.69 ±0.12 (9 ±4) ·10−3 HC13CCN 90.59306 10 →9−2.2902 23.913 0.86 ±0.11 0.011 ±0.004 HC13CCN 99.65185 11 →10 −2.1726 28.695 0.82 ±0.11 0.010 ±0.004 Article number, page 8 of 30 Table S 1: Continued. Molecule Frequency Transition log I Eup Area τ (GHz) (nm2MHz) (K) (K km s−1) HC13CCN 108.71053 12 →11 −2.0665 33.913 0.76 ±0.11 (10 ±4) ·10−3 HCC13CN 90.60178 10 →9−2.2901 23.915 1.01 ±0.14 0.011 ±0.011 HCC13CN 99.66147 11 →10 −2.1725 28.698 0.99 ±0.14 0.011 ±0.011 HCC13CN 108.72100 12 →11 −2.0664 33.916 0.93 ±0.14 0.011 ±0.010 C2H3CN 84.94600 90,9→80,8−3.9103 20.429 1.41 ±0.13 0.031 ±0.011 C2H3CN 85.30264 92,8→82,7−3.9411 29.135 0.56 ±0.13 0.012 ±0.009 C2H3CN 87.31281 91,8→81,7−3.8955 23.129 1.09 ±0.13 0.024 ±0.010 C2H3CN 92.42625 101,10 →91,9−3.8041 26.578 0.91 ±0.13 0.020 ±0.010 C2H3CN 94.27664 100,10 →90,9−3.7803 24.953 1.11 ±0.13 0.024 ±0.010 C2H3CN 94.76078 102,9→92,8−3.8060 33.682 0.44 ±0.13 (10 ±9) ·10−3 C2H3CN 95.32548 102,8→92,7−3.8009 33.764 0.44 ±0.13 (10 ±9) ·10−3 C2H3CN 96.98244 101,9→91,8−3.7639 27.783 0.85 ±0.13 0.019 ±0.010 C2H3CN 101.63723 111,11 →101,10 −3.6862 31.456 0.68 ±0.13 0.015 ±0.010 C2H3CN 103.57540 110,11 →100,10 −3.6642 29.924 0.82 ±0.13 0.018 ±0.010 C2H3CN 104.21265 112,10 →102,9−3.6858 38.684 0.33 ±0.13 (7 ±9) ·10−3 C2H3CN 104.96054 112,9→102,8−3.6797 38.801 0.33 ±0.13 (7 ±9) ·10−3 C2H3CN 106.64139 111,10 →101,9−3.6464 32.901 0.62 ±0.13 0.014 ±0.010 C2H3CN 110.83998 121,12 →111,11 −3.5799 36.775 0.48 ±0.13 0.011 ±0.010 C2H3CN 112.84064 120,12 →110,11 −3.5595 35.339 0.57 ±0.13 0.013 ±0.010 CH3OCHO 88.84319 71,6,2→61,5,2−5.0452 17.9569 0.37 ±0.08 (3 ±2) ·10−3 CH3OCHO 88.85161 71,6,0→61,5,0−5.0450 17.9395 0.37 ±0.08 (3 ±2) ·10−3 CH3OCHO 90.14572 72,5,2→62,4,2−5.0573 19.6834 0.34 ±0.08 (2 ±2) ·10−3 CH3OCHO 90.15647 72,5,0→62,4,0−5.0570 19.6666 0.34 ±0.08 (2 ±2) ·10−3 CH3OCHO 90.22766 80,8,2→70,7,2−4.9710 20.080 0.41 ±0.08 (3 ±2) ·10−3 CH3OCHO 90.22962 80,8,0→70,7,0−4.9708 20.061 0.41 ±0.08 (3 ±2) ·10−3 CH3OCHO 96.07073 82,7,1→72,6,1−4.9438 23.609 0.36 ±0.08 (2 ±2) ·10−3 CH3OCHO 96.07685 82,7,0→72,6,0−4.9436 23.592 0.36 ±0.08 (2 ±2) ·10−3 CH3OCHO 98.60686 83,6,1→73,5,1−4.9628 27.260 0.29 ±0.08 (2 ±2) ·10−3 CH3OCHO 98.61116 83,6,0→73,5,0−4.9621 27.244 0.29 ±0.08 (2 ±2) ·10−3 CH3OCHO 100.68154 90,9,2→80,8,2−4.8307 24.912 0.42 ±0.08 (3 ±2) ·10−3 CH3OCHO 100.68337 90,9,0→80,8,0−4.8306 24.893 0.42 ±0.08 (3 ±2) ·10−3 CH3OCHO 103.46657 82,6,2→72,5,2−4.8771 24.649 0.37 ±0.08 (3 ±2) ·10−3 CH3OCHO 103.47866 82,6,0→72,5,0−4.8769 24.633 0.38 ±0.08 (3 ±2) ·10−3 CH3OCHO 110.78866 101,10,1→91,9,1−4.7090 30.274 0.42 ±0.08 (3 ±2) ·10−3 CH3OCHO 110.79053 101,10,0→91,9,0−4.7088 30.256 0.42 ±0.08 (3 ±2) ·10−3 CH3OCHO 111.16990 100,10,2→90,9,2−4.7056 30.247 0.42 ±0.08 (3 ±2) ·10−3 CH3OCHO 111.17163 100,10,0→90,9,0−4.7055 30.229 0.43 ±0.08 (3 ±2) ·10−3 CH3OCHO 111.22349 94,6,1→84,5,1−4.8737 37.234 0.22 ±0.08 (1.5±1.9) ·10−3 OCS 85.13910 7 →6−3.7954 16.3442 8.72 ±0.19 0.119 ±0.007 OCS 85.13910 7 →6−3.7954 16.3442 10.5±0.3 0.037 ±0.009 OCS 97.30121 8 →7−3.6277 21.014 9.07 ±0.19 0.125 ±0.008 OCS 97.30121 8 →7−3.6277 21.014 11.8±0.3 0.042 ±0.010 OCS 109.46306 9 →8−3.4815 26.267 8.90 ±0.19 0.123 ±0.008 OCS 109.46306 9 →8−3.4815 26.267 12.6±0.3 0.044 ±0.011 HC5N 85.20134 32 →31 −2.3041 67.470 0.85 ±0.09 (5 ±2) ·10−3 HC5N 87.86363 33 →32 −2.2700 71.686 0.81 ±0.09 (5 ±2) ·10−3 HC5N 90.52589 34 →33 −2.2373 76.031 0.77 ±0.09 (5 ±2) ·10−3 HC5N 93.18812 35 →34 −2.2059 80.503 0.73 ±0.09 (4 ±2) ·10−3 HC5N 95.85034 36 →35 −2.1758 85.103 0.68 ±0.09 (4 ±2) ·10−3 HC5N 98.51252 37 →36 −2.1469 89.831 0.64 ±0.09 (3.9±1.9) ·10−3 HC5N 101.17468 38 →37 −2.1190 94.687 0.59 ±0.09 (3.7±1.9) ·10−3 HC5N 103.83682 39 →38 −2.0923 99.670 0.55 ±0.09 (3.4±1.8) ·10−3 Non detected molecules HC17O+87.05753 1 →0−2.2763 4.2 0.27 1.42 ·10−3 CH3NH295.14532 40,4→31,−4−4.9066 22 0.32 2.7·10−3 CH3NC 100.52425 51→41−3.0053 22 0.140 1.22 ·10−3 CH3NC 100.52654 50→40−2.9773 14.5 0.21 1.80 ·10−3 Article number, page 9 of 30 A&A proofs: manuscript no. output Table S 3: Continued. Formula Name Mol. mass Catalog TAG Version Date version C2H5CHO Propanal 58 CDMS 58505 2 Jan. 2018 CH3COCH3Acetone 58 JPL 58003 1 Mar. 2008 CH3CONH2Acetamide 59 USER N-CH3NHCHO N-Methylformamide 59 USER HCOCH2OH Glycolaldehyde 60 JPL 60006 2 June 2012 CH3COOH Acetic acid 60 CDMS 60523 1 May 2019 NH2CH2CH2OH Ethanolamine 61 JPL 61004 3 Sep. 2003 aGg’-(CH2OH)2aGg’- Ethylene glycol 62 CDMS 62503 1 Sep. 2003 gGg’-(CH2OH)2gGg’- Ethylene glycol 62 CDMS 62504 1 May 2004 CH3OCH2OH Methoxymethanol 62 CDMS 62527 1 Aug. 2020 HOCH2C(O)NH2Glycolamide 75 CDMS 75517 1 Dec. 2020 S 6. LTE fits of additional molecules detected in the G31.41 core In the following subsections, we describe the LTE fit of all the additional detected molecules in the G31.41 core region of this work, whose results are summarized in Table B.3. The transitions used for each detected molecule are depicted in Supplementary Table S 1 and they are plotted in Supplementary Appendix S 7. S 6.1. Deuterated Ammonia (NH2D) The transitions 52,4,1→51,4,0and 83,6,1→82,6,0of NH2D are completely unblended (see Supplementary Fig. S 29). Transitions 11,1,0→10,1,1, 114,8,1→113,8,0and 11,1,1→10,1,0are blended with CH3OCHO but the transitions help to reproduce the observed spectrum. By fixing the FWHM to 7 km s−1(see Table B.3), the transitions of the obtained fit are optically thin (τ<0.13, see Supplementary Table S 1) and the resultant column density is 3.8 ×1016 cm−2for NH2D. S 6.2. Methanimine (H2CNH) The 5 brightest transitions of H2CNH are completely unblended strengthening the detection (see Supplementary Fig. S 30). The transitions 203,18 →194,15 and 122,10 →122,11 are contaminated with n-C3H7CN and C2H3CN respectively, but they help to reproduce the observed spectrum. The transitions from the fit are optically thin (τ<0.072, see Supplementary Table S 1) and the temperature converged to 254 ±20 K. We obtain a column density value of 1.5 ×1017 cm−2for H2CNH. This value is almost an order of magnitude higher in therms of column density that the one observed by Suzuki et al. (2023) at higher frequency with ALMA bands 5 and 6 which is (3.5 ±0.2) ×1016 cm−2. S 6.3. Diazenylium (N2H+) The transitions of N2H+are in absorption, thus to obtain the column density of the main isotopologue, we use the available isotopologues: 15NNH+and N15NH+, which are contaminated with 13CH3OH and HC3N, respectively (see Supplementary Fig. S 31). We choose N15NH+because is less contaminated and the fit is optically thin (τ<0.082, see Supplementary Table S 1). The fit of N15NH+converged by fixing the temperate to 50 K and the FWHM to 7 km s−1. Using the 14N/15N isotopic ratio explained in Sect. 3, we derive a column density value of 7 ×1016 cm−2for N2H+. S 6.4. Methyl Amine (CH3NH2) The 4 most intense transitions of CH3NH2are unblended (see Supplementary Fig. S 32). The rest of the transitions are blended but they are necessary to mimic the observed spectrum. Due to the high amount of transitions used for this fit, the detection is strong. By letting fixed the FWHM to 7 km s−1(see Table B.3), the fit shows that the transitions are optically thin (τ<0.05, see Supplementary Table S 1). We obtain a column density of 1.8 ×1017 cm−2. This value is identical with the one obtained by Suzuki et al. (2023), which is (1.8 ±0.1) ×1017 cm−2with bands 5 and 6 of ALMA. S 6.5. Ketene (H2CCO) The 51,5→41,4and 51,4→41,4transitions of H2CCO are unblended (see Supplementary Fig. S 33). The other transitions are blended but they help to reproduce the observed spectrum. The LTE fit converged by letting free all the parameters, strengthening the detection. The resultant transitions are almost optically thin (τ<0.25, see Supplementary Table S 1). The column density obtained is 6 ×1016 cm−2. Article number, page 16 of 30 101.320 101.350 (GHz) 0.1 0.0 0.1 0.2 0.3 T SB(K) CH3CHO H 2 CO Fig. S 9: Transitions of H2CO detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The red curve is the best LTE fit of the individual species and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. 96.730 96.760 0.0 2.5 5.0 7.5 T SB(K) 106.990 107.020 0 2 4 108.880 108.920 0 2 97.570 97.600 (GHz) 0 2 T SB(K) 95.890 95.920 (GHz) 0 1 2 3 85.550 85.575 (GHz) 0.0 0.1 0.2 CH 3 OH Fig. S 10: Transitions of CH3OH detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. There are two components fitted (the pink and green curves) which are the best LTE fit of the individual species, the red curve is the sum of the two components, and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. 85.330 85.345 (GHz) 0.0 0.5 1.0 T SB(K) HCS+ c-C 3 H 2 Fig. S 11: Transitions of c-C3H2detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The red curve is the best LTE fit of the individual species and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. Article number, page 17 of 30 A&A proofs: manuscript no. output 102.520 102.550 (GHz) 0.0 0.5 1.0 1.5 T SB(K) 85.450 85.475 (GHz) 0.0 0.5 1.0 CH 3 CCH Fig. S 12: Transitions of CH3CCH detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The red curve is the best LTE fit of the individual species and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. 110.320 110.400 (GHz) 0 1 2 3 T SB(K) 91.960 92.020 (GHz) 0 1 2 3 H41 CH 3 CN Fig. S 13: Transitions of CH3CN detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The red curve is the best LTE fit of the individual species and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. 100.625 100.650 (GHz) 0.1 0.0 0.1 0.2 T SB(K) 99.300 99.325 (GHz) 0.0 0.2 0.4 SO CH3OCH3 NH 2 CN Fig. S 14: Transitions of NH2CN detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The red curve is the best LTE fit of the individual species and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. S 6.6. Nitrogen Sulfide (NS) The 3−1,3,3→21,2,2and 3−1,3,2→21,2,1transitions of NS are unblended (see Supplementary Fig. S 34). The 3−1,3,4→21,2,3, 31,3,4→2−1,2,3and 31,3,3→2−1,2,2transitions are blended with CH3OCHO but they help to reproduce the observed spectrum. The NS fit converged by fixing the temperature to 50 K and the velocity to 96.5 km s−1(see Table B.3). The transitions are almost optically thin (τ<0.34, see Supplementary Table S 1). The NS column density obtained is 6.1 ×1015 cm−2. We checked the N33S and N34S istopologues but they are too faint to be detected. Article number, page 18 of 30 101.975102.000 (GHz) 0.0 0.2 0.4 T SB(K) 100.090 100.120 (GHz) 0.2 0.0 0.2 0.4 HC3N 101.020 101.050 (GHz) 0.0 0.2 0.4 CH3SH H 2 CCO Fig. S 15: Transitions of H2CCO detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The red curve is the best LTE fit of the individual species and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. 109.900 109.920 (GHz) 0 1 2 T SB(K) 87.920 87.930 (GHz) 0 1 88.225 88.240 (GHz) 0.00 0.05 0.10 87.595 87.610 (GHz) 0.00 0.05 0.10 HNCO Fig. S 16: Transitions of HNCO detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The red curve is the best LTE fit of the individual species and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. 97.975 98.000 (GHz) 0 10 20 T SB(K) CS 92.470 92.500 (GHz) 0 2 4 6 8 T SB(K) 13 CS 97.160 97.180 (GHz) 0 1 2 3 T SB(K) C 33 S 96.400 96.410 96.420 (GHz) 0.0 2.5 5.0 7.5 10.0 T SB(K) C 34 S 95.005 95.020 (GHz) 0.0 0.1 0.2 T SB(K) C 36 S 90.925 90.950 (GHz) 0.0 0.1 0.2 0.3 T SB(K) CH3OCH3 13 C 34 S Fig. S 17: Transitions of CS isotopologues detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The red curve is the best LTE fit of the individual species and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. For 13CS and C34S, we used two components to fit, plotted in pink and green. In these cases, the red curve is the sum of both components. Article number, page 19 of 30 A&A proofs: manuscript no. output 85.325 85.350 (GHz) 0.0 0.5 1.0 T SB(K) c C3H2 HCS + Fig. S 18: Transitions of HCS+detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The red curve is the best LTE fit of the individual species and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. 104.605 104.620 (GHz) 0 2 T SB(K) 101.470 101.485 (GHz) 0 2 103.030103.045 (GHz) 0 1 2 H 2 CS Fig. S 19: Transitions of H2CS detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. There are two components fitted (the pink and green curves) which are the best LTE fit of the individual species, the red curve is the sum of the two components and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. 115.520 115.560 0.0 0.2 0.4 T SB(K) NS NS H54 NS 99.310 99.340 0.1 0.0 0.1 0.2 0.3 NH2CN 111.760 111.800 0.0 0.1 0.2 90.925 90.950 (GHz) 0.0 0.2 0.4 T SB(K) 13C34S 96.825 96.850 96.875 (GHz) 0.05 0.00 0.05 93.850 93.880 (GHz) 0.0 0.2 0.4 CCS CH 3 OCH 3 Fig. S 20: Transitions of CH3OCH3detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The red curve is the best LTE fit of the individual species and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. Article number, page 20 of 30 115.500 115.550 (GHz) 0.0 0.5 1.0 1.5 2.0 T SB(K) CH3CHO CH3OCH3 H54 115.120 115.200 (GHz) 0.0 0.5 1.0 1.5 NS Fig. S 21: Transitions of NS detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The red curve is the best LTE fit of the individual species and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. 104.800 104.830 0.0 0.2 T SB(K) 104.470 104.500 0.0 0.1 0.2 90.100 90.125 0.0 0.1 85.250 85.275 0.0 0.1 112.780 112.810 0.0 0.1 114.040 114.080 0.0 0.1 T SB(K) 87.700 87.725 (GHz) 0.0 0.1 91.480 91.510 (GHz) 0.1 0.0 0.1 0.2 CH3OCH3 CH3OCH3 CH3OCH3 100.975 101.000 (GHz) 0.1 0.0 0.1 106.720 106.750 (GHz) 0.2 0.0 0.2 H39 34SO 103.690 103.720 (GHz) 0.1 0.0 0.1 T SB(K) C 2 H 5 OH Fig. S 22: Transitions of C2H5OH detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The red curve is the best LTE fit of the individual species and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. S 7. Spectra of additional detected molecules towards G31.41 core We show here the spectra of the detected molecules towards the G31.41 core analyzed in this work. The results of the parameters obtained from the fits are summarized in Table B.3, and the information about the transitions used are listed in Supplementary Table S 1. Article number, page 21 of 30 A&A proofs: manuscript no. output 100.075 100.090 (GHz) 0.0 2.5 5.0 7.5 T SB(K) 90.970 90.985 (GHz) 0.0 2.5 5.0 7.5 109.160 109.180 (GHz) 0.0 2.5 5.0 7.5 HC 3 N 88.150 88.175 (GHz) 0.0 0.1 T SB(K) 96.975 97.000 (GHz) 0.0 0.2 C2H3CN 105.775 105.800 (GHz) 0.0 0.2 0.4 H2CNH CH3OCHO 114.610 114.640 (GHz) 0.0 0.1 0.2 0.3 C2H3CN H 13 CCCN 90.580 90.595 (GHz) 0.0 0.2 0.4 T SB(K) HCC13CN 99.640 99.660 (GHz) 0.0 0.2 HCC13CN 108.700 108.720 (GHz) 0.0 0.2 0.4 HCC13CN HC 13 CCN 90.595 90.610 (GHz) 0.0 0.2 0.4 T SB(K) HC13CCN 99.655 99.670 (GHz) 0.0 0.2 HC13CCN CH2DOH 108.715108.730 (GHz) 0.1 0.0 0.1 0.2 0.3 HC13CCN HCC 13 CN Fig. S 23: Transitions of HC3N isotopologues detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The red curve is the best LTE fit of the individual species and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. For HC3N, we used two components to fit, plotted in pink and green. In these cases, the red curve is the sum of both components. S 8. Spectra of additional not detected molecules towards G31.41 core The spectra of the transitions used to obtain the column density upper limits towards the G31.41 core, presented in Table B.3, are shown in Supplementary Fig. S 35, and the information about the transitions used are included in Supplementary Table S 1. The upper limits are calculated by using the brightest transitions according to the LTE model that are not heavily blended, and by performing a visual inspection to make the upper limits compatible with the observed spectra (explained in more detail in Sect. 3.2.2). Article number, page 22 of 30 84.940 84.960 0.0 0.2 T SB(K) 94.260 94.280 0.0 0.1 0.2 0.3 C2H5OH 87.300 87.320 0.0 0.2 0.4 CCH CCH 96.975 97.000 0.0 0.2 0.4 H13CCCN 103.560 103.580 0.1 0.0 0.1 101.625 101.650 0.1 0.0 0.1 T SB(K) 106.625 106.650 0.1 0.0 0.1 112.825 112.850 0.1 0.0 0.1 85.300 85.320 0.1 0.0 0.1 0.2 110.825 110.850 (GHz) 0.1 0.0 94.750 94.775 (GHz) 0.0 0.1 T SB(K) 95.320 95.340 (GHz) 0.0 0.1 U 104.200 104.225 (GHz) 0.1 0.0 0.1 CH2DCN 104.950 104.975 (GHz) 0.1 0.0 0.1 C 2 H 3 CN Fig. S 24: Transitions of C2H3CN detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The red curve is the best LTE fit of the individual species and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. The label U in the plots indicates that the emission corresponds to an unidentified species. 90.220 90.240 0.0 0.1 T SB(K) 89.300 89.320 0.00 0.05 0.10 0.15 88.840 88.860 0.0 0.1 0.2 H15NC 111.150 111.175 (GHz) 0.1 0.0 0.1 T SB(K) 110.775 110.800 (GHz) 0.1 0.0 0.1 0.2 103.475 103.500 (GHz) 0.1 0.0 0.1 CH 3 OCHO Fig. S 25: Transitions of CH3OCHO detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The red curve is the best LTE fit of the individual species and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. Article number, page 23 of 30 A&A proofs: manuscript no. output 97.290 97.300 97.310 (GHz) 0 1 2 3 T SB(K) 109.450 109.465 (GHz) 0 1 2 3 85.135 85.150 (GHz) 0 1 2 OCS Fig. S 26: Transitions of OCS detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. There are two components fitted (the pink and green curves) which are the best LTE fit of the individual species, the red curve is the sum of the two components and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. 85.195 85.210 0.1 0.0 0.1 0.2 T SB(K) HOCO+ 87.860 87.870 0.1 0.0 0.1 0.2 90.520 90.535 0.0 0.1 0.2 U 93.180 93.190 93.200 0.0 0.2 0.4 95.845 95.860 (GHz) 0.0 0.1 T SB(K) 98.510 98.520 (GHz) 0.1 0.0 0.1 101.170 101.185 (GHz) 0.1 0.0 0.1 0.2 CH3SH CH3SH 103.825 103.840 (GHz) 0.1 0.0 0.1 0.2 C2H5OH HC 5 N Fig. S 27: Transitions of HC5N detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The red curve is the best LTE fit of the individual species and the blue curve is the cumulative fit considering all detected species. The red dashed lines indicate the frequency of the transitions that we are fitting. The plots are sorted by decreasing line intensity of the transitions. The label U in the plots indicates that the emission corresponds to an unidentified species. Article number, page 24 of 30 95.125 95.150 (GHz) 0.1 0.0 0.1 0.2 T SB(K) CH 3 NH 2 100.525 100.550 (GHz) 0.1 0.0 0.1 T SB(K) CH 3 NC 104.860 104.880 (GHz) 0.0 0.1 T SB(K) HOCN 94.650 94.675 (GHz) 0.0 0.1 T SB(K) CH3OCHO c-C 2 H 4 O 111.730 111.760 (GHz) 0.0 0.1 0.2 T SB(K) CH3OCHO t-HCOOH 93.940 93.960 (GHz) 0.05 0.00 0.05 0.10 T SB(K) HONO 86.980 87.000 (GHz) 0.0 0.1 0.2 T SB(K) Z-HNCHCN 87.020 87.040 (GHz) 0.05 0.00 0.05 0.10 0.15 T SB(K) C2H5OHC2H5OH C 2 H 5 CHO 97.925 97.950 (GHz) 0.05 0.00 0.05 T SB(K) CH 3 CONH 2 93.400 93.430 (GHz) 0.1 0.0 0.1 T SB(K) N-CH 3 NHCHO 88.320 88.340 (GHz) 0.00 0.05 0.10 T SB(K) C 2 H 5 CN 86.675 86.700 (GHz) 0.05 0.00 0.05 T SB(K) CH2DOH CH 3 NCO 92.720 92.740 (GHz) 0.10 0.05 0.00 0.05 0.10 T SB(K) CH 3 COCH 3 90.225 90.250 (GHz) 0.04 0.02 0.00 0.02 0.04 0.06 T SB(K) CH3OCHO CH 3 COOH 103.760 103.800 (GHz) 0.1 0.0 0.1 T SB(K) C2H5OH NH 2 CH 2 CH 2 OH 92.960 92.980 (GHz) 0.1 0.0 0.1 T SB(K) aGg -(CH 2 OH) 2 96.675 96.700 (GHz) 0.0 0.1 T SB(K) CH3OCHO CH3OCHO gGg -(CH 2 OH) 2 90.125 90.150 (GHz) 0.00 0.05 0.10 0.15 T SB(K) CH3OCHO CH3OCHO CH 3 OCH 2 OH 97.600 97.625 (GHz) 0.05 0.00 0.05 T SB(K) HOCH 2 C(O)NH 2 Fig. S 28: Molecules not detected towards the G31.41 shock position. The black histogram and its gray shadow are the observed spectrum. The LTE synthetic spectra using the derived upper limits of Nare indicated with green curves. To compute the upper limits of their molecular abundances we have used the brightest and less blended transitions of each molecule, which are shown here. The green dashed lines indicate the frequency of the molecular transitions. Article number, page 25 of 30