ACCESSION: EA029812
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 0.05
  68.0494 1 C4H6N+ 68.0495 -0.38
  69.0336 1 C4H5O+ 69.0335 0.85
  72.0442 1 C3H6NO+ 72.0444 -2.09
  78.0338 1 C5H4N+ 78.0338 -0.71
  79.0178 1 C5H3O+ 79.0178 -0.52
  80.0495 1 C5H6N+ 80.0495 -0.2
  92.0495 1 C6H6N+ 92.0495 0.16
  93.0573 1 C6H7N+ 93.0573 -0.01
  96.0444 1 C5H6NO+ 96.0444 0.31
  99.0553 1 C4H7N2O+ 99.0553 -0.09
  107.0603 1 C6H7N2+ 107.0604 -0.32
  108.0444 1 C6H6NO+ 108.0444 0.18
  110.06 1 C6H8NO+ 110.06 -0.18
  119.0608 1 C7H7N2+ 119.0604 3.32
  120.0555 1 C6H6N3+ 120.0556 -1.28
  131.0608 1 C8H7N2+ 131.0604 3.55
  132.0685 1 C8H8N2+ 132.0682 2.35
  133.0638 1 C7H7N3+ 133.0634 2.49
  143.0604 1 C9H7N2+ 143.0604 -0.03
  146.0712 1 C8H8N3+ 146.0713 -0.57
  147.0789 1 C8H9N3+ 147.0791 -1.28
  156.0113 1 C6H6NO2S+ 156.0114 -0.29
  160.0868 1 C9H10N3+ 160.0869 -0.77
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0386 167469.9 393
  68.0494 37639.2 88
  69.0336 2383.2 5
  72.0442 4960 11
  78.0338 3718.1 8
  79.0178 3416.1 8
  80.0495 29868.1 70
  92.0495 413065.7 971
  93.0573 102152.7 240
  96.0444 8822.3 20
  99.0553 66901.7 157
  107.0603 13259 31
  108.0444 424647.3 999
  110.06 46149.9 108
  119.0608 2604.2 6
  120.0555 4817.1 11
  131.0608 2969.7 6
  132.0685 2721.1 6
  133.0638 2091.2 4
  143.0604 2554.2 6
  146.0712 19899.5 46
  147.0789 20788.7 48
  156.0113 15027.5 35
  160.0868 20316.5 47
