ACCESSION: EA029806
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 0.05
  68.0495 1 C4H6N+ 68.0495 -0.23
  72.0443 1 C3H6NO+ 72.0444 -0.7
  78.0339 1 C5H4N+ 78.0338 0.83
  79.0178 1 C5H3O+ 79.0178 0.11
  80.0495 1 C5H6N+ 80.0495 -0.07
  92.0495 1 C6H6N+ 92.0495 0.59
  93.0573 1 C6H7N+ 93.0573 0.1
  94.065 1 C6H8N+ 94.0651 -1.65
  96.0444 1 C5H6NO+ 96.0444 -0.31
  99.0553 1 C4H7N2O+ 99.0553 -0.3
  107.0605 1 C6H7N2+ 107.0604 0.8
  108.0444 1 C6H6NO+ 108.0444 0.28
  110.0601 1 C6H8NO+ 110.06 0.09
  119.0601 1 C7H7N2+ 119.0604 -2.64
  120.0553 1 C6H6N3+ 120.0556 -2.95
  131.0607 1 C8H7N2+ 131.0604 2.71
  143.0605 1 C9H7N2+ 143.0604 0.6
  146.0714 1 C8H8N3+ 146.0713 0.73
  147.0791 1 C8H9N3+ 147.0791 -0.06
  156.0117 1 C6H6NO2S+ 156.0114 1.95
  160.0868 1 C9H10N3+ 160.0869 -0.59
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0386 312787.5 393
  68.0495 65463.7 82
  72.0443 8325.4 10
  78.0339 7258.9 9
  79.0178 12159.7 15
  80.0495 52072.5 65
  92.0495 781947.9 984
  93.0573 200547.4 252
  94.065 9811.3 12
  96.0444 17322.5 21
  99.0553 139159.4 175
  107.0605 24194.6 30
  108.0444 793779.8 999
  110.0601 75917.5 95
  119.0601 4803.3 6
  120.0553 7623 9
  131.0607 4419.4 5
  143.0605 3561.3 4
  146.0714 35093.2 44
  147.0791 37179.4 46
  156.0117 36500.9 45
  160.0868 35563.9 44
