ACCESSION: MSBNK-Eawag-EA029806
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$FORMULA: C10H11N3O3S
CH$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
CH$LINK: COMPTOX
DTXSID8026064
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-052f-9500000000-00c6bdb3c2f34a8492b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.05
68.0495 C4H6N+ 1 68.0495 -0.23
72.0443 C3H6NO+ 1 72.0444 -0.7
78.0339 C5H4N+ 1 78.0338 0.83
79.0178 C5H3O+ 1 79.0178 0.11
80.0495 C5H6N+ 1 80.0495 -0.07
92.0495 C6H6N+ 1 92.0495 0.59
93.0573 C6H7N+ 1 93.0573 0.1
94.065 C6H8N+ 1 94.0651 -1.65
96.0444 C5H6NO+ 1 96.0444 -0.31
99.0553 C4H7N2O+ 1 99.0553 -0.3
107.0605 C6H7N2+ 1 107.0604 0.8
108.0444 C6H6NO+ 1 108.0444 0.28
110.0601 C6H8NO+ 1 110.06 0.09
119.0601 C7H7N2+ 1 119.0604 -2.64
120.0553 C6H6N3+ 1 120.0556 -2.95
131.0607 C8H7N2+ 1 131.0604 2.71
143.0605 C9H7N2+ 1 143.0604 0.6
146.0714 C8H8N3+ 1 146.0713 0.73
147.0791 C8H9N3+ 1 147.0791 -0.06
156.0117 C6H6NO2S+ 1 156.0114 1.95
160.0868 C9H10N3+ 1 160.0869 -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
//
