ACCESSION: EA029803
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0385 1 C5H5+ 65.0386 -1.33
  68.0494 1 C4H6N+ 68.0495 -0.96
  92.0495 1 C6H6N+ 92.0495 0.16
  93.0573 1 C6H7N+ 93.0573 0.42
  94.0652 1 C6H8N+ 94.0651 0.58
  99.0553 1 C4H7N2O+ 99.0553 0.21
  107.0604 1 C6H7N2+ 107.0604 -0.14
  108.0444 1 C6H6NO+ 108.0444 0
  146.071 1 C8H8N3+ 146.0713 -1.67
  147.0791 1 C8H9N3+ 147.0791 -0.26
  148.087 1 C8H10N3+ 148.0869 0.38
  156.0114 1 C6H6NO2S+ 156.0114 0.41
  160.0869 1 C9H10N3+ 160.0869 -0.4
  161.0013 1 C4H5N2O3S+ 161.0015 -1.74
  176.0273 1 C8H6N3S+ 176.0277 -2.13
  188.0817 1 C10H10N3O+ 188.0818 -0.84
  190.0974 1 C10H12N3O+ 190.0975 -0.68
  194.0382 1 C8H8N3OS+ 194.0383 -0.31
  254.0593 1 C10H12N3O3S+ 254.0594 -0.15
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0385 14263.6 10
  68.0494 13445.3 9
  92.0495 281531.3 206
  93.0573 163146.2 119
  94.0652 34235 25
  99.0553 172783.7 126
  107.0604 32968.5 24
  108.0444 484944.5 356
  146.071 41445.7 30
  147.0791 211655.4 155
  148.087 68760.6 50
  156.0114 1286558.1 944
  160.0869 245756.4 180
  161.0013 15963.7 11
  176.0273 9608.7 7
  188.0817 187797.5 137
  190.0974 131296.5 96
  194.0382 67331.7 49
  254.0593 1360356.6 999
