MassBank Record: SM859002



 Acetyl-sulfamethoxazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM859002
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8590

CH$NAME: Acetyl-sulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H13N3O4S CH$EXACT_MASS: 295.06268 CH$SMILES: Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)/N=C(\C)/O CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: CHEBI 31169 CH$LINK: KEGG D01601 CH$LINK: PUBCHEM CID:65280 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 58771
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.755 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 325.1706 MS$FOCUSED_ION: PRECURSOR_M/Z 325.1711 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-056r-0859000000-3f08947f4ced6a52e151 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0653 C3H8N+ 1 58.0651 2.3 70.0652 C4H8N+ 1 70.0651 1.16 72.0808 C4H10N+ 1 72.0808 0.66 83.0291 C5H4F+ 1 83.0292 -0.7 84.0808 C5H10N+ 1 84.0808 -0.15 89.0386 C7H5+ 1 89.0386 0.81 97.0447 C6H6F+ 1 97.0448 -1.26 109.0448 C7H6F+ 1 109.0448 -0.44 116.0494 C8H6N+ 1 116.0495 -0.49 121.0447 C8H6F+ 1 121.0448 -0.99 123.024 C7H4FO+ 1 123.0241 -0.45 123.0604 C8H8F+ 1 123.0605 -0.09 125.0398 C7H6FO+ 1 125.0397 0.67 129.0699 C10H9+ 1 129.0699 -0.19 130.0651 C9H8N+ 1 130.0651 -0.54 133.0449 C9H6F+ 1 133.0448 0.72 137.0761 C9H10F+ 1 137.0761 -0.38 140.0494 C10H6N+ 1 140.0495 -0.75 142.0651 C10H8N+ 1 142.0651 -0.51 144.0443 C9H6NO+ 1 144.0444 -0.34 146.0527 C10H7F+ 1 146.0526 0.47 147.0602 C10H8F+ 1 147.0605 -1.78 154.065 C11H8N+ 1 154.0651 -0.82 156.0807 C11H10N+ 1 156.0808 -0.17 158.06 C10H8NO+ 1 158.06 -0.56 159.0604 C11H8F+ 1 159.0605 -0.47 166.0651 C12H8N+ 1 166.0651 -0.33 168.0804 C12H10N+ 1 168.0808 -2 184.0757 C12H10NO+ 1 184.0757 -0.15 215.0854 C17H11+ 1 215.0855 -0.36 218.06 C15H8NO+ 1 218.06 -0.09 220.068 C16H9F+ 1 220.0683 -1.24 221.0634 C15H8FN+ 1 221.0635 -0.51 222.0712 C15H9FN+ 1 222.0714 -0.76 224.0868 C15H11FN+ 1 224.087 -0.7 227.0728 C17H9N+ 1 227.073 -0.66 233.076 C17H10F+ 1 233.0761 -0.29 234.0713 C16H9FN+ 1 234.0714 -0.31 235.0791 C16H10FN+ 1 235.0792 -0.29 235.0917 C17H12F+ 1 235.0918 -0.23 236.0869 C16H11FN+ 1 236.087 -0.65 238.066 C15H9FNO+ 2 238.0663 -1.01 240.0804 C18H10N+ 1 240.0808 -1.53 241.0885 C18H11N+ 1 241.0886 -0.49 242.0963 C18H12N+ 1 242.0964 -0.52 245.076 C18H10F+ 1 245.0761 -0.43 246.0714 C17H9FN+ 1 246.0714 0.1 246.084 C18H11F+ 1 246.0839 0.4 247.0791 C17H10FN+ 1 247.0792 -0.43 250.1025 C17H13FN+ 1 250.1027 -0.48 260.0866 C18H11FN+ 1 260.087 -1.43 261.0947 C18H12FN+ 1 261.0948 -0.64 262.1026 C18H13FN+ 1 262.1027 -0.33 280.1131 C18H15FNO+ 1 280.1132 -0.47 307.1605 C20H20FN2+ 1 307.1605 -0.08 325.171 C20H22FN2O+ 1 325.1711 -0.17 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 58.0653 11459188 51 70.0652 478872.5 2 72.0808 611701.6 2 83.0291 994765.1 4 84.0808 2281497 10 89.0386 340367.1 1 97.0447 347664.9 1 109.0448 160997936 719 116.0494 23900004 106 121.0447 1173268 5 123.024 2131118 9 123.0604 679509.5 3 125.0398 410074.8 1 129.0699 1666279.8 7 130.0651 1198004.9 5 133.0449 571891.6 2 137.0761 552563.1 2 140.0494 1725018.8 7 142.0651 1128550 5 144.0443 1792227 8 146.0527 327777.7 1 147.0602 839690.6 3 154.065 910925.2 4 156.0807 5205787.5 23 158.06 466509.6 2 159.0604 652826.4 2 166.0651 11722807 52 168.0804 827992.1 3 184.0757 721497.3 3 215.0854 2876483.8 12 218.06 1008998.5 4 220.068 1695963.8 7 221.0634 7699396 34 222.0712 3979661.5 17 224.0868 500983.2 2 227.0728 5757829.5 25 233.076 1363176.6 6 234.0713 25443992 113 235.0791 913023.1 4 235.0917 4083072.8 18 236.0869 1965940.6 8 238.066 2947707.5 13 240.0804 1203158.5 5 241.0885 1828728.2 8 242.0963 5899844.5 26 245.076 918325.9 4 246.0714 2319078.8 10 246.084 763106.2 3 247.0791 15130099 67 250.1025 3461280.8 15 260.0866 1677497.9 7 261.0947 1643038 7 262.1026 51160728 228 280.1131 3649059.8 16 307.1605 4390526 19 325.171 223433344 999 //