ACCESSION: EA029804
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; 45%; R=7500; [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 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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 0.21
  68.0495 1 C4H6N+ 68.0495 0.65
  78.0338 1 C5H4N+ 78.0338 -0.71
  79.0177 1 C5H3O+ 79.0178 -1.91
  80.0492 1 C5H6N+ 80.0495 -2.94
  92.0495 1 C6H6N+ 92.0495 0.48
  93.0573 1 C6H7N+ 93.0573 0.21
  94.0651 1 C6H8N+ 94.0651 -0.49
  96.0443 1 C5H6NO+ 96.0444 -1.46
  99.0553 1 C4H7N2O+ 99.0553 0.21
  107.0603 1 C6H7N2+ 107.0604 -0.32
  108.0444 1 C6H6NO+ 108.0444 0.55
  110.06 1 C6H8NO+ 110.06 -0.28
  120.0558 1 C6H6N3+ 120.0556 1.14
  121.0758 1 C7H9N2+ 121.076 -1.53
  131.0606 1 C8H7N2+ 131.0604 1.57
  132.0684 1 C8H8N2+ 132.0682 1.82
  146.0711 1 C8H8N3+ 146.0713 -1.19
  147.0791 1 C8H9N3+ 147.0791 0.14
  148.087 1 C8H10N3+ 148.0869 0.24
  156.0115 1 C6H6NO2S+ 156.0114 0.6
  160.0869 1 C9H10N3+ 160.0869 -0.09
  161.002 1 C4H5N2O3S+ 161.0015 2.98
  176.0284 1 C8H6N3S+ 176.0277 3.89
  188.0819 1 C10H10N3O+ 188.0818 0.06
  190.0976 1 C10H12N3O+ 190.0975 0.32
  194.0382 1 C8H8N3OS+ 194.0383 -0.41
  254.0594 1 C10H12N3O3S+ 254.0594 0.08
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  65.0386 72796.8 73
  68.0495 62296.1 62
  78.0338 5715.4 5
  79.0177 8361 8
  80.0492 14670.1 14
  92.0495 494049.2 496
  93.0573 242343 243
  94.0651 17154.3 17
  96.0443 15731.3 15
  99.0553 247996.2 249
  107.0603 27889.4 28
  108.0444 935165.4 939
  110.06 13142 13
  120.0558 11532.3 11
  121.0758 4017.8 4
  131.0606 6630.4 6
  132.0684 5875.8 5
  146.0711 37443.7 37
  147.0791 156847.2 157
  148.087 36893.8 37
  156.0115 994427.6 999
  160.0869 224580 225
  161.002 19840.7 19
  176.0284 11404.8 11
  188.0819 37130.1 37
  190.0976 14275.8 14
  194.0382 15458.9 15
  254.0594 60204.2 60
