ACCESSION: MSBNK-Eawag-EA029802
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 298

CH$NAME: Sulfamethoxazole
CH$NAME: 4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide
CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁N₃O₃S
CH$EXACT_MASS: 253.0521
CH$SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
CH$LINK: CAS 723-46-6
CH$LINK: CHEBI 9332
CH$LINK: KEGG C07315
CH$LINK: PUBCHEM CID:5329
CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5138
CH$LINK: COMPTOX DTXSID8026064

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 254.0603
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0udi-0090000000-64a7ff77c37052fd7340
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0492 C6H6N+ 1 92.0495 -2.78
  93.0573 C6H7N+ 1 93.0573 -0.11
  94.0652 C6H8N+ 1 94.0651 0.26
  99.0552 C4H7N2O+ 1 99.0553 -0.9
  108.0441 C6H6NO+ 1 108.0444 -2.59
  147.0791 C8H9N3+ 1 147.0791 -0.2
  148.0871 C8H10N3+ 1 148.0869 1.19
  156.0112 C6H6NO2S+ 1 156.0114 -0.93
  160.0875 C9H10N3+ 1 160.0869 3.91
  188.082 C10H10N3O+ 1 188.0818 0.59
  190.0978 C10H12N3O+ 1 190.0975 1.48
  194.038 C8H8N3OS+ 1 194.0383 -1.54
  236.0491 C10H10N3O2S+ 1 236.0488 1.08
  254.0597 C10H12N3O3S+ 1 254.0594 1.11
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  92.0492 20012 4
  93.0573 11242.2 2
  94.0652 7882.7 1
  99.0552 13148.6 2
  108.0441 39225.7 8
  147.0791 36089.9 8
  148.0871 14157.5 3
  156.0112 156061.8 35
  160.0875 25888 5
  188.082 55449.5 12
  190.0978 61285.5 13
  194.038 21887.7 4
  236.0491 20567.6 4
  254.0597 4441614.4 999
//