ACCESSION: MSBNK-UFZ-UF411703
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4117

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$EXACT_MASS: 295.0627
CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1
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$LINK: CHEMSPIDER 58771
CH$LINK: COMPTOX DTXSID8049044

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.115 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1328
MS$FOCUSED_ION: PRECURSOR_M/Z 296.07
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 2.2.1

PK$SPLASH: splash10-000i-0930000000-480aaec064fcfa9c5659
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0495 C6H6N+ 1 92.0495 0.67
  93.0335 C6H5O+ 1 93.0335 0.24
  93.0573 C6H7N+ 1 93.0573 -0.32
  94.0652 C6H8N+ 1 94.0651 0.83
  99.0554 C4H7N2O+ 1 99.0553 0.63
  107.0603 C6H7N2+ 1 107.0604 -1.05
  108.0444 C6H6NO+ 1 108.0444 0.54
  118.0651 C8H8N+ 1 118.0651 -0.21
  134.0601 C8H8NO+ 2 134.06 0.8
  135.068 C8H9NO+ 1 135.0679 0.65
  136.0758 C8H10NO+ 1 136.0757 1.06
  140.0167 C6H6NOS+ 1 140.0165 1.54
  146.0715 C8H8N3+ 2 146.0713 1.35
  147.0555 C2H13NO4S+ 2 147.056 -3.35
  147.0792 C8H9N3+ 1 147.0791 0.99
  148.0637 C8H8N2O+ 2 148.0631 3.88
  148.0872 C8H10N3+ 1 148.0869 2.19
  149.0711 C8H9N2O+ 1 149.0709 1.26
  150.0551 C8H8NO2+ 1 150.055 0.85
  151.0327 C7H7N2S+ 1 151.0324 1.51
  152.0705 C8H10NO2+ 2 152.0706 -0.95
  156.0116 C6H6NO2S+ 1 156.0114 1.15
  160.0871 C9H10N3+ 1 160.0869 1.36
  161.0713 C9H9N2O+ 1 161.0709 2.49
  172.0871 C10H10N3+ 1 172.0869 1.01
  173.071 C10H9N2O+ 1 173.0709 0.12
  176.0279 C8H6N3S+ 1 176.0277 0.96
  177.012 C8H5N2OS+ 1 177.0117 1.82
  182.0273 C8H8NO2S+ 1 182.027 1.74
  188.082 C10H10N3O+ 1 188.0818 1.02
  189.066 C10H9N2O2+ 1 189.0659 0.53
  189.0899 C10H11N3O+ 1 189.0897 1.22
  190.0977 C10H12N3O+ 1 190.0975 0.86
  191.0819 C10H11N2O2+ 1 191.0815 2.06
  193.0433 C9H9N2OS+ 1 193.043 1.38
  194.0384 C8H8N3OS+ 1 194.0383 0.97
  195.0226 C8H7N2O2S+ 1 195.0223 1.68
  198.0221 C8H8NO3S+ 1 198.0219 0.77
  200.0376 C8H10NO3S+ 1 200.0376 0.03
  202.0977 C11H12N3O+ 1 202.0975 1.07
  203.0819 C11H11N2O2+ 1 203.0815 2.05
  214.0977 C12H12N3O+ 1 214.0975 1.17
  216.0326 C8H10NO4S+ 1 216.0325 0.45
  218.0385 C10H8N3OS+ 1 218.0383 0.95
  219.0224 C10H7N2O2S+ 1 219.0223 0.61
  230.0927 C12H12N3O2+ 1 230.0924 1.15
  232.1084 C12H14N3O2+ 1 232.1081 1.63
  236.049 C10H10N3O2S+ 2 236.0488 0.71
  254.0598 C10H12N3O3S+ 2 254.0594 1.46
  278.0597 C12H12N3O3S+ 1 278.0594 1.21
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  92.0495 3111.3 4
  93.0335 4844.2 6
  93.0573 3434.4 4
  94.0652 39034.1 54
  99.0554 6637.1 9
  107.0603 2329.8 3
  108.0444 46881.4 65
  118.0651 6840.1 9
  134.0601 74425.3 103
  135.068 2218.2 3
  136.0758 497612.1 691
  140.0167 9598.6 13
  146.0715 42518.1 59
  147.0555 6182.8 8
  147.0792 21150.4 29
  148.0637 2473.9 3
  148.0872 8911.9 12
  149.0711 16963.9 23
  150.0551 14174.9 19
  151.0327 12292.6 17
  152.0705 2423.8 3
  156.0116 48416.4 67
  160.0871 41307 57
  161.0713 4140.5 5
  172.0871 15603.8 21
  173.071 2531.9 3
  176.0279 27744.9 38
  177.012 11648 16
  182.0273 14896.6 20
  188.082 558108.1 775
  189.066 5908.2 8
  189.0899 106046.4 147
  190.0977 203953.9 283
  191.0819 15208.9 21
  193.0433 15581.8 21
  194.0384 315133.2 437
  195.0226 28500.5 39
  198.0221 718824.4 999
  200.0376 3386.4 4
  202.0977 73205.5 101
  203.0819 10499.1 14
  214.0977 71719 99
  216.0326 6153.8 8
  218.0385 43167 59
  219.0224 16013.8 22
  230.0927 135182.1 187
  232.1084 81605.1 113
  236.049 440461.5 612
  254.0598 71184.3 98
  278.0597 40812 56
//