ACCESSION: MSBNK-HBM4EU-HB001627
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 60%; 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 60% (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$CHROMATOGRAPHY: RETENTION_TIME 5.582 min
AC$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-0900000000-09503ddb8e88d9587048
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.41
80.0496 C5H6N+ 1 80.0495 1.16
92.0496 C6H6N+ 1 92.0495 1.38
93.0574 C6H7N+ 1 93.0573 1
94.0652 C6H8N+ 1 94.0651 1.22
99.0554 C4H7N2O+ 1 99.0553 1.38
107.0605 C6H7N2+ 1 107.0604 1.31
108.0445 C6H6NO+ 1 108.0444 1.22
119.0609 C7H7N2+ 1 119.0604 4.25
121.076 C7H9N2+ 1 121.076 -0.39
131.0607 C8H7N2+ 1 131.0604 2.24
132.0684 C8H8N2+ 1 132.0682 1.77
133.0637 C7H7N3+ 1 133.0634 2.02
145.0762 C9H9N2+ 1 145.076 0.93
146.0716 C8H8N3+ 1 146.0713 2.08
147.0793 C8H9N3+ 1 147.0791 1.65
148.087 C8H10N3+ 1 148.0869 0.81
151.0325 C7H7N2S+ 1 151.0324 0.34
156.0116 C6H6NO2S+ 1 156.0114 1.38
160.0871 C9H10N3+ 1 160.0869 0.88
161.0016 C4H5N2O3S+ 1 161.0015 0.45
161.071 C9H9N2O+ 1 161.0709 0.44
161.0945 C9H11N3+ 1 161.0947 -1.68
163.0868 C9H11N2O+ 1 163.0866 1.37
172.0871 C10H10N3+ 1 172.0869 1.22
173.0586 C9H7N3O+ 1 173.0584 1.45
173.071 C10H9N2O+ 1 173.0709 0.38
174.0662 C9H8N3O+ 1 174.0662 -0.04
176.028 C8H6N3S+ 1 176.0277 1.58
177.0119 C8H5N2OS+ 1 177.0117 1.1
188.0822 C10H10N3O+ 1 188.0818 1.75
190.0977 C10H12N3O+ 1 190.0975 0.86
193.0308 C8H7N3OS+ 1 193.0304 1.8
194.0384 C8H8N3OS+ 1 194.0383 0.85
218.038 C10H8N3OS+ 1 218.0383 -1.31
236.049 C10H10N3O2S+ 1 236.0488 0.56
254.0596 C10H12N3O3S+ 1 254.0594 0.97
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0386 7869.9 7
80.0496 5174.5 4
92.0496 118357.4 113
93.0574 28240.5 26
94.0652 27925.7 26
99.0554 20207.6 19
107.0605 28804.8 27
108.0445 265409 253
119.0609 1700.9 1
121.076 4637.2 4
131.0607 10130.8 9
132.0684 3903.1 3
133.0637 3848.4 3
145.0762 3409.5 3
146.0716 163790.2 156
147.0793 625155.5 596
148.087 162273.6 154
151.0325 2034.8 1
156.0116 1046161.8 999
160.0871 472901.6 451
161.0016 8381.8 8
161.071 13606.8 12
161.0945 4462 4
163.0868 6857.4 6
172.0871 16354.1 15
173.0586 2132.8 2
173.071 1801 1
174.0662 1963.7 1
176.028 37652.8 35
177.0119 5662 5
188.0822 947597.4 904
190.0977 314139.9 299
193.0308 3202.5 3
194.0384 390928.6 373
218.038 1276.9 1
236.049 14988.4 14
254.0596 10366.7 9
//
