ACCESSION: MSBNK-LCSB-LU063652
RECORD_TITLE: Sulfisoxazole; LC-ESI-QFT; MS2; CE: 30; 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 3072
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3068
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 4079098.560059
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$SPLASH: splash10-00dr-0950000000-8bbdd85cb4a8abc7703d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.49
  63.9624 O2S- 1 63.9624 -0.66
  66.0349 C4H4N- 1 66.0349 0.38
  77.9655 NO2S- 1 77.9655 0.19
  78.9733 HNO2S- 1 78.9733 -0.04
  79.9574 O3S- 1 79.9574 1.07
  79.981 H2NO2S- 1 79.9812 -1.97
  82.03 C4H4NO- 1 82.0298 1.47
  92.0505 C6H6N- 2 92.0506 -0.8
  93.9604 NO3S- 1 93.9604 -0.51
  94.03 C5H4NO- 1 94.0298 2.22
  95.0251 C4H3N2O- 1 95.0251 0.2
  105.9605 CNO3S- 1 105.9604 0.52
  107.0377 C6H5NO- 1 107.0377 0.3
  108.0456 C6H6NO- 1 108.0455 0.82
  109.0407 C5H5N2O- 1 109.0407 0.03
  110.0485 C5H6N2O- 1 110.0486 -0.21
  111.0564 C5H7N2O- 1 111.0564 0.04
  117.0458 C7H5N2- 2 117.0458 0.23
  119.0612 C7H7N2- 1 119.0615 -2.33
  133.0407 C7H5N2O- 1 133.0407 0.08
  140.0176 C6H6NOS- 1 140.0176 0.53
  144.0694 C9H8N2- 1 144.0693 0.76
  155.0046 C6H5NO2S- 1 155.0046 -0.29
  156.0125 C6H6NO2S- 1 156.0125 0.32
  157.0767 C10H9N2- 2 157.0771 -2.67
  171.0234 C6H7N2O2S- 1 171.0234 0.2
  172.0075 C6H6NO3S- 2 172.0074 0.79
  183.0233 C7H7N2O2S- 1 183.0234 -0.27
  197.0026 C7H5N2O3S- 2 197.0026 -0.07
  197.0385 C8H9N2O2S- 2 197.039 -2.83
  221.039 C10H9N2O2S- 1 221.039 -0.03
  239.0496 C10H11N2O3S- 1 239.0496 0.15
  248.0501 C11H10N3O2S- 1 248.0499 0.56
  266.0605 C11H12N3O3S- 1 266.0605 0.18
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  61.9706 2277.9 1
  63.9624 56859.5 32
  66.0349 37099.8 21
  77.9655 26132.4 14
  78.9733 13665.1 7
  79.9574 8414.1 4
  79.981 3285 1
  82.03 14883.4 8
  92.0505 30564.9 17
  93.9604 3972.6 2
  94.03 2693.8 1
  95.0251 12456.1 7
  105.9605 4683.7 2
  107.0377 41196.6 23
  108.0456 40372 23
  109.0407 48742.9 27
  110.0485 7230.9 4
  111.0564 3199.1 1
  117.0458 4400.1 2
  119.0612 3158.1 1
  133.0407 11304.3 6
  140.0176 5832 3
  144.0694 15850.3 9
  155.0046 54299 30
  156.0125 547964.6 312
  157.0767 4806.1 2
  171.0234 1750729 999
  172.0075 6156.8 3
  183.0233 12983.5 7
  197.0026 8585.5 4
  197.0385 2648.7 1
  221.039 14041.7 8
  239.0496 1015854.4 579
  248.0501 6195.9 3
  266.0605 636923.4 363
//