ACCESSION: MSBNK-UFZ-UF411702
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 80; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0536-4900000000-5360a6f02bf9266835de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 0.47
  80.0495 C5H6N+ 1 80.0495 0.63
  92.0495 C6H6N+ 1 92.0495 0.25
  93.0335 C6H5O+ 1 93.0335 0.48
  93.0573 C6H7N+ 1 93.0573 0.09
  94.0651 C6H8N+ 1 94.0651 -0.06
  97.0396 C4H5N2O+ 1 97.0396 -0.9
  98.0477 C4H6N2O+ 1 98.0475 2.56
  99.0553 C4H7N2O+ 1 99.0553 0.4
  106.0652 C7H8N+ 1 106.0651 0.31
  107.0605 C6H7N2+ 1 107.0604 0.8
  108.0444 C6H6NO+ 1 108.0444 0.19
  110.0601 C6H8NO+ 1 110.06 0.61
  118.0526 C7H6N2+ 1 118.0525 0.33
  121.0399 C6H5N2O+ 2 121.0396 1.77
  131.0605 C8H7N2+ 2 131.0604 0.85
  132.0684 C8H8N2+ 2 132.0682 1.51
  134.0601 C8H8NO+ 2 134.06 0.8
  135.0676 C8H9NO+ 2 135.0679 -1.72
  136.0757 C8H10NO+ 2 136.0757 -0.06
  140.0167 C6H6NOS+ 1 140.0165 1.43
  146.0714 C8H8N3+ 2 146.0713 1.03
  147.0792 C8H9N3+ 1 147.0791 0.68
  148.0871 C8H10N3+ 1 148.0869 1.26
  151.0325 C7H7N2S+ 1 151.0324 0.2
  156.0111 C6H6NO2S+ 1 156.0114 -1.79
  160.0871 C9H10N3+ 1 160.0869 1.08
  161.0015 C4H5N2O3S+ 2 161.0015 -0.24
  162.0664 C8H8N3O+ 2 162.0662 1.52
  176.0276 C8H6N3S+ 1 176.0277 -0.26
  201.0663 C11H9N2O2+ 1 201.0659 2.03
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  79.0543 25871.7 88
  80.0495 23654.5 80
  92.0495 188576.6 645
  93.0335 37219.8 127
  93.0573 92051.9 315
  94.0651 38210.5 130
  97.0396 1458.3 4
  98.0477 2983.5 10
  99.0553 31331.5 107
  106.0652 56527.4 193
  107.0605 25147.1 86
  108.0444 291882.8 999
  110.0601 17819.2 60
  118.0526 1697.4 5
  121.0399 1697.3 5
  131.0605 12984.6 44
  132.0684 8370 28
  134.0601 227346.5 778
  135.0676 1403.3 4
  136.0757 4347.3 14
  140.0167 5671.3 19
  146.0714 51001.3 174
  147.0792 34979.4 119
  148.0871 4393.1 15
  151.0325 1315.1 4
  156.0111 6061.4 20
  160.0871 44415.2 152
  161.0015 2676.1 9
  162.0664 1788.8 6
  176.0276 4138.5 14
  201.0663 4251.9 14
//