ACCESSION: MSBNK-HBM4EU-HB001619
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Sulfamethoxazole
CH$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: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N
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
D00447
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.604 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1022
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-0a4v-0900000000-b39c54fd432cdb1adc92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.29
80.0495 C5H6N+ 1 80.0495 0.21
92.0496 C6H6N+ 1 92.0495 1.22
93.0574 C6H7N+ 1 93.0573 1.35
94.0652 C6H8N+ 1 94.0651 0.99
99.0555 C4H7N2O+ 1 99.0553 1.7
107.0605 C6H7N2+ 1 107.0604 1.28
108.0445 C6H6NO+ 1 108.0444 1.11
121.0761 C7H9N2+ 1 121.076 1.03
131.0605 C8H7N2+ 1 131.0604 1.34
132.0683 C8H8N2+ 1 132.0682 0.63
133.0638 C7H7N3+ 1 133.0634 2.47
145.0764 C9H9N2+ 1 145.076 2.63
146.0716 C8H8N3+ 1 146.0713 1.89
147.0793 C8H9N3+ 1 147.0791 1.35
148.087 C8H10N3+ 1 148.0869 0.61
156.0115 C6H6NO2S+ 1 156.0114 1.09
160.087 C9H10N3+ 1 160.0869 0.67
161.0016 C4H5N2O3S+ 1 161.0015 0.52
161.071 C9H9N2O+ 1 161.0709 0.5
161.0947 C9H11N3+ 1 161.0947 -0.19
163.0867 C9H11N2O+ 1 163.0866 0.95
172.0873 C10H10N3+ 1 172.0869 2.08
173.0709 C10H9N2O+ 1 173.0709 -0.19
174.0783 C10H10N2O+ 1 174.0788 -2.55
176.0279 C8H6N3S+ 1 176.0277 1
177.0118 C8H5N2OS+ 1 177.0117 0.25
188.0821 C10H10N3O+ 1 188.0818 1.44
190.0976 C10H12N3O+ 1 190.0975 0.8
193.0302 C8H7N3OS+ 1 193.0304 -1.41
194.0384 C8H8N3OS+ 1 194.0383 0.81
236.049 C10H10N3O2S+ 1 236.0488 0.65
254.0597 C10H12N3O3S+ 1 254.0594 1.16
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
65.0385 5608.7 6
80.0495 3416.9 4
92.0496 88223.2 105
93.0574 23471.9 28
94.0652 21331.2 25
99.0555 14592.5 17
107.0605 22260.1 26
108.0445 195931.1 234
121.0761 3882.7 4
131.0605 8121.5 9
132.0683 3386.9 4
133.0638 2517.6 3
145.0764 2663.3 3
146.0716 128097.7 153
147.0793 505333.6 604
148.087 125146.2 149
156.0115 835124.8 999
160.087 359802.5 430
161.0016 7148.4 8
161.071 10135.9 12
161.0947 3366.1 4
163.0867 4593.9 5
172.0873 13173.3 15
173.0709 1671.6 1
174.0783 1480.1 1
176.0279 27455.3 32
177.0118 5865.5 7
188.0821 777011.2 929
190.0976 269839 322
193.0302 2693.8 3
194.0384 315761.7 377
236.049 20355.1 24
254.0597 36982.6 44
//
