ACCESSION: MSBNK-Eawag-EA029801
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$SPLASH: splash10-052v-0900000000-2bfa4615b96e29115a6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0495 C6H6N+ 1 92.0495 -0.17
93.0573 C6H7N+ 1 93.0573 -0.01
94.065 C6H8N+ 1 94.0651 -0.8
99.0553 C4H7N2O+ 1 99.0553 0.31
107.0604 C6H7N2+ 1 107.0604 0.24
108.0444 C6H6NO+ 1 108.0444 0
131.0606 C8H7N2+ 1 131.0604 1.72
146.0713 C8H8N3+ 1 146.0713 0.04
147.0791 C8H9N3+ 1 147.0791 0.14
148.0868 C8H10N3+ 1 148.0869 -0.77
156.0115 C6H6NO2S+ 1 156.0114 0.54
160.0869 C9H10N3+ 1 160.0869 -0.21
161.0017 C4H5N2O3S+ 1 161.0015 0.81
161.0708 C9H9N2O+ 1 161.0709 -0.74
172.0873 C10H10N3+ 1 172.0869 2.36
176.0276 C8H6N3S+ 1 176.0277 -0.37
188.082 C10H10N3O+ 1 188.0818 0.65
190.0975 C10H12N3O+ 1 190.0975 0.01
194.0383 C8H8N3OS+ 1 194.0383 -0.05
236.0488 C10H10N3O2S+ 1 236.0488 -0.1
254.0593 C10H12N3O3S+ 1 254.0594 -0.27
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
92.0495 81873 54
93.0573 38801.9 25
94.065 54513 36
99.0553 27973.1 18
107.0604 41671.4 27
108.0444 182541.9 122
131.0606 10996 7
146.0713 181983.1 121
147.0791 784275.4 524
148.0868 187499.8 125
156.0115 1493765.3 999
160.0869 256799 171
161.0017 6923.7 4
161.0708 15957.5 10
172.0873 20375 13
176.0276 38742 25
188.082 1484859.6 993
190.0975 561730 375
194.0383 498071.2 333
236.0488 193979.2 129
254.0593 55455.7 37
//
