ACCESSION: MSBNK-LCSB-LU063653
RECORD_TITLE: Sulfisoxazole; LC-ESI-QFT; MS2; CE: 45; 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 3126
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3125
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 1528301.116211
MS$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$SPLASH: splash10-00di-1920000000-88b85946dee7789ae67d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.12
66.0349 C4H4N- 1 66.0349 -0.43
77.9655 NO2S- 1 77.9655 0.29
78.9733 HNO2S- 1 78.9733 -1.1
79.9811 H2NO2S- 1 79.9812 -0.54
82.03 C4H4NO- 1 82.0298 1.56
84.0454 C4H6NO- 1 84.0455 -1.01
91.0426 C6H5N- 2 91.0427 -1.3
92.0506 C6H6N- 2 92.0506 0.28
93.9601 NO3S- 1 93.9604 -3.11
95.0251 C4H3N2O- 1 95.0251 0.12
107.0376 C6H5NO- 1 107.0377 -0.34
108.0455 C6H6NO- 1 108.0455 0.11
109.0406 C5H5N2O- 1 109.0407 -1.37
119.0613 C7H7N2- 1 119.0615 -1.5
133.0409 C7H5N2O- 1 133.0407 1.22
144.0694 C9H8N2- 1 144.0693 0.45
155.0046 C6H5NO2S- 1 155.0046 -0.38
156.0125 C6H6NO2S- 1 156.0125 0.03
157.077 C10H9N2- 1 157.0771 -0.93
171.0234 C6H7N2O2S- 1 171.0234 0.03
172.0073 C6H6NO3S- 1 172.0074 -0.28
221.0391 C10H9N2O2S- 1 221.039 0.38
239.0496 C10H11N2O3S- 1 239.0496 0.03
266.0605 C11H12N3O3S- 1 266.0605 0.07
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
63.9624 39134.9 120
66.0349 4984.7 15
77.9655 8195.2 25
78.9733 5887 18
79.9811 8794.9 27
82.03 2502.5 7
84.0454 2082.8 6
91.0426 1973.2 6
92.0506 18773.7 57
93.9601 1988 6
95.0251 3982 12
107.0376 17874.1 55
108.0455 32549.7 100
109.0406 5528 17
119.0613 3007.5 9
133.0409 2731.3 8
144.0694 2162.5 6
155.0046 9730.4 29
156.0125 125563.9 386
157.077 5420.3 16
171.0234 324231.9 999
172.0073 4061.8 12
221.0391 10112.4 31
239.0496 139139.3 428
266.0605 7423.2 22
//
