ACCESSION: MSBNK-LCSB-LU063656
RECORD_TITLE: Sulfisoxazole; LC-ESI-QFT; MS2; CE: 90; 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 3077
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3073
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 4431523.079102
MS$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$SPLASH: splash10-03fr-9100000000-84e8863cd543dbd45bab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -1.25
61.9706 NOS- 1 61.9706 0
63.9624 O2S- 1 63.9624 0
65.9985 C3NO- 1 65.9985 -0.06
70.0298 C3H4NO- 1 70.0298 -0.71
77.9655 NO2S- 1 77.9655 0.19
78.9734 HNO2S- 1 78.9733 0.16
79.9574 O3S- 1 79.9574 0.21
79.9812 H2NO2S- 1 79.9812 0.13
80.9653 HO3S- 1 80.9652 0.94
82.0299 C4H4NO- 1 82.0298 0.73
84.0454 C4H6NO- 1 84.0455 -0.47
90.035 C6H4N- 2 90.0349 1.14
91.0427 C6H5N- 2 91.0427 -0.38
92.0506 C6H6N- 2 92.0506 -0.05
93.0345 C6H5O- 2 93.0346 -0.54
93.9604 NO3S- 1 93.9604 0.06
107.0377 C6H5NO- 1 107.0377 0.3
108.0455 C6H6NO- 1 108.0455 0.04
109.0407 C5H5N2O- 1 109.0407 -0.04
122.0247 C6H4NO2- 1 122.0248 -0.43
156.0125 C6H6NO2S- 1 156.0125 0.22
157.0776 C10H9N2- 1 157.0771 3.06
171.0234 C6H7N2O2S- 1 171.0234 0.2
172.0076 C6H6NO3S- 2 172.0074 1.41
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
55.0189 9828.7 14
61.9706 164367.9 237
63.9624 691680.8 999
65.9985 4241.7 6
70.0298 1785.4 2
77.9655 61345.8 88
78.9734 179864.7 259
79.9574 15649 22
79.9812 285510.9 412
80.9653 14271.1 20
82.0299 5655.9 8
84.0454 19701.5 28
90.035 3705.5 5
91.0427 17438.3 25
92.0506 61029.5 88
93.0345 2635.3 3
93.9604 92976.9 134
107.0377 57031.9 82
108.0455 32513.7 46
109.0407 3155.9 4
122.0247 1858.6 2
156.0125 46539.2 67
157.0776 2130.6 3
171.0234 83520.8 120
172.0076 6088.4 8
//
