ACCESSION: MSBNK-HBM4EU-HB001631
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (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$CHROMATOGRAPHY: RETENTION_TIME 5.617 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1023
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: splash10-05mo-9300000000-d194029eefe142b92513
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.25
66.0337 C4H4N+ 1 66.0338 -2.19
66.0463 C5H6+ 1 66.0464 -0.96
71.0603 C3H7N2+ 1 71.0604 -0.72
72.0444 C3H6NO+ 1 72.0444 -0.56
77.0387 C6H5+ 1 77.0386 1.27
79.0417 C5H5N+ 1 79.0417 0.59
80.0495 C5H6N+ 1 80.0495 -0.24
90.0337 C6H4N+ 1 90.0338 -1.05
92.0495 C6H6N+ 1 92.0495 0.35
93.0572 C6H7N+ 1 93.0573 -0.57
94.065 C6H8N+ 1 94.0651 -0.9
99.0553 C4H7N2O+ 1 99.0553 -0.11
104.0496 C7H6N+ 1 104.0495 1.16
105.0448 C6H5N2+ 1 105.0447 0.67
106.0528 C6H6N2+ 2 106.0525 2.04
107.0605 C6H7N2+ 1 107.0604 0.97
108.0444 C6H6NO+ 1 108.0444 0.04
110.06 C6H8NO+ 1 110.06 -0.19
118.0527 C7H6N2+ 2 118.0525 1.28
119.0606 C7H7N2+ 1 119.0604 2
120.0557 C6H6N3+ 1 120.0556 0.42
131.0603 C8H7N2+ 1 131.0604 -0.7
132.0682 C8H8N2+ 1 132.0682 -0.24
133.0638 C7H7N3+ 1 133.0634 2.64
143.0604 C9H7N2+ 1 143.0604 -0.13
146.0713 C8H8N3+ 1 146.0713 0.31
147.0792 C8H9N3+ 1 147.0791 0.52
160.0869 C9H10N3+ 1 160.0869 -0.34
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0384 409186.5 727
66.0337 3242.7 5
66.0463 2902.7 5
71.0603 2061.1 3
72.0444 6498.6 11
77.0387 1322.8 2
79.0417 1538.3 2
80.0495 129723.1 230
90.0337 2681.2 4
92.0495 562077.5 999
93.0572 123181 218
94.065 4528.8 8
99.0553 38356.5 68
104.0496 1134.2 2
105.0448 1420.6 2
106.0528 2839.6 5
107.0605 9544.2 16
108.0444 355294 631
110.06 49700.3 88
118.0527 2083.1 3
119.0606 4602.5 8
120.0557 4813 8
131.0603 2659.9 4
132.0682 2866.3 5
133.0638 1531 2
143.0604 2951.3 5
146.0713 17573.4 31
147.0792 6090.1 10
160.0869 2302.9 4
//
