ACCESSION: EA029810
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; 45%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$FORMULA: C10H11N3O3S1
CH$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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 -0.1
  68.0495 1 C4H6N+ 68.0495 0.06
  78.0341 1 C5H4N+ 78.0338 3
  79.0179 1 C5H3O+ 79.0178 0.24
  80.0496 1 C5H6N+ 80.0495 1.18
  92.0495 1 C6H6N+ 92.0495 0.16
  93.0573 1 C6H7N+ 93.0573 0.21
  94.0651 1 C6H8N+ 94.0651 -0.38
  96.0443 1 C5H6NO+ 96.0444 -0.42
  99.0553 1 C4H7N2O+ 99.0553 -0.09
  107.0604 1 C6H7N2+ 107.0604 -0.04
  108.0444 1 C6H6NO+ 108.0444 0.28
  110.0599 1 C6H8NO+ 110.06 -1
  120.0554 1 C6H6N3+ 120.0556 -2.11
  131.0605 1 C8H7N2+ 131.0604 0.73
  132.0679 1 C8H8N2+ 132.0682 -2.12
  146.0713 1 C8H8N3+ 146.0713 0.39
  147.079 1 C8H9N3+ 147.0791 -0.4
  148.0868 1 C8H10N3+ 148.0869 -0.97
  156.0114 1 C6H6NO2S+ 156.0114 0.22
  160.0869 1 C9H10N3+ 160.0869 -0.27
  161.0016 1 C4H5N2O3S+ 161.0015 0.25
  173.0579 1 C9H7N3O+ 173.0584 -2.97
  176.0276 1 C8H6N3S+ 176.0277 -0.54
  188.0817 1 C10H10N3O+ 188.0818 -0.95
  190.0973 1 C10H12N3O+ 190.0975 -1.1
  194.0381 1 C8H8N3OS+ 194.0383 -0.92
  254.0581 1 C10H12N3O3S+ 254.0594 -4.99
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  65.0386 49300.7 85
  68.0495 44745.8 77
  78.0341 4682.1 8
  79.0179 6299 10
  80.0496 8563.7 14
  92.0495 285012.7 493
  93.0573 140172.8 242
  94.0651 9215.8 15
  96.0443 12149.6 21
  99.0553 145389.9 251
  107.0604 15765.3 27
  108.0444 562010.2 972
  110.0599 7455.6 12
  120.0554 5466.8 9
  131.0605 3236.2 5
  132.0679 2767.2 4
  146.0713 22690.1 39
  147.079 84182.7 145
  148.0868 15960.6 27
  156.0114 577119.4 999
  160.0869 136870.6 236
  161.0016 7952 13
  173.0579 3171.9 5
  176.0276 5642.6 9
  188.0817 24019.1 41
  190.0973 8194.6 14
  194.0381 8237 14
  254.0581 23480.1 40
