ACCESSION: MSBNK-LCSB-LU063651
RECORD_TITLE: Sulfisoxazole; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 636
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3083
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3080
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Sulfisoxazole
CH$NAME: 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H13N3O3S
CH$EXACT_MASS: 267.0678
CH$SMILES: CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C
CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
CH$LINK: CAS
127-69-5
CH$LINK: CHEBI
102484
CH$LINK: KEGG
C07318
CH$LINK: PUBCHEM
CID:5344
CH$LINK: INCHIKEY
NHUHCSRWZMLRLA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5151
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.443 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 266.0605
MS$FOCUSED_ION: PRECURSOR_M/Z 266.0605
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12298392.89063
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-014i-0390000000-6d87a23ade66cc2e75a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9623 O2S- 1 63.9624 -2.75
66.0349 C4H4N- 1 66.0349 0.26
77.9656 NO2S- 1 77.9655 0.49
78.9733 HNO2S- 1 78.9733 -0.04
79.9573 O3S- 1 79.9574 -0.17
82.0298 C4H4NO- 1 82.0298 0.08
92.0505 C6H6N- 2 92.0506 -0.38
105.9605 CNO3S- 1 105.9604 0.45
107.0377 C6H5NO- 1 107.0377 0.37
108.0456 C6H6NO- 1 108.0455 0.61
109.0407 C5H5N2O- 1 109.0407 -0.18
110.0487 C5H6N2O- 1 110.0486 1.32
133.0406 C7H5N2O- 1 133.0407 -0.84
144.0694 C9H8N2- 1 144.0693 0.45
155.0046 C6H5NO2S- 1 155.0046 0.01
156.0125 C6H6NO2S- 1 156.0125 0.32
171.0234 C6H7N2O2S- 1 171.0234 0.29
183.0232 C7H7N2O2S- 1 183.0234 -0.69
197.0028 C7H5N2O3S- 2 197.0026 0.78
239.0496 C10H11N2O3S- 1 239.0496 0.15
248.0496 C11H10N3O2S- 1 248.0499 -1.4
266.0605 C11H12N3O3S- 1 266.0605 0.07
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
63.9623 17340.7 3
66.0349 56015.6 11
77.9656 10975.2 2
78.9733 7639 1
79.9573 6976.5 1
82.0298 8658.5 1
92.0505 7111.4 1
105.9605 6604.7 1
107.0377 17958.5 3
108.0456 12994.7 2
109.0407 54136.5 11
110.0487 10362.8 2
133.0406 5592.9 1
144.0694 10388.5 2
155.0046 53231.7 11
156.0125 427868.4 89
171.0234 1559268.2 326
183.0232 14437.3 3
197.0028 8891 1
239.0496 1038257.2 217
248.0496 8984.8 1
266.0605 4771613.5 999
//
