ACCESSION: EA029805
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 0.21
  68.0495 1 C4H6N+ 68.0495 0.51
  69.0336 1 C4H5O+ 69.0335 1.58
  78.0337 1 C5H4N+ 78.0338 -0.97
  79.0177 1 C5H3O+ 79.0178 -1.41
  80.0495 1 C5H6N+ 80.0495 0.05
  92.0495 1 C6H6N+ 92.0495 0.7
  93.0573 1 C6H7N+ 93.0573 0.1
  94.065 1 C6H8N+ 94.0651 -1.44
  96.0443 1 C5H6NO+ 96.0444 -0.52
  99.0553 1 C4H7N2O+ 99.0553 0.31
  107.0604 1 C6H7N2+ 107.0604 0.05
  108.0444 1 C6H6NO+ 108.0444 0.55
  110.0601 1 C6H8NO+ 110.06 0.09
  120.0554 1 C6H6N3+ 120.0556 -1.7
  121.0766 1 C7H9N2+ 121.076 4.5
  131.0608 1 C8H7N2+ 131.0604 3.02
  133.0628 1 C7H7N3+ 133.0634 -4.5
  143.0611 1 C9H7N2+ 143.0604 4.86
  146.0713 1 C8H8N3+ 146.0713 0.52
  147.0791 1 C8H9N3+ 147.0791 -0.06
  148.087 1 C8H10N3+ 148.0869 0.38
  156.0114 1 C6H6NO2S+ 156.0114 0.22
  160.0868 1 C9H10N3+ 160.0869 -0.59
  161.0019 1 C4H5N2O3S+ 161.0015 2.24
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0386 182710.6 176
  68.0495 109210.2 105
  69.0336 6923.8 6
  78.0337 13809 13
  79.0177 7831.7 7
  80.0495 28878.5 27
  92.0495 677957.6 653
  93.0573 221890.3 213
  94.065 13474.1 12
  96.0443 21235.3 20
  99.0553 202773.8 195
  107.0604 27893.8 26
  108.0444 1036944.7 999
  110.0601 45843.3 44
  120.0554 17871.1 17
  121.0766 6152.6 5
  131.0608 4887.1 4
  133.0628 5199.8 5
  143.0611 4541.3 4
  146.0713 35721.5 34
  147.0791 87782.4 84
  148.087 12468.1 12
  156.0114 260733.7 251
  160.0868 122765.3 118
  161.0019 11714.3 11
