ACCESSION: MSBNK-LCSB-LU063655
RECORD_TITLE: Sulfisoxazole; LC-ESI-QFT; MS2; CE: 75; 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 3096
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3094
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 9435306.272949
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$SPLASH: splash10-08i0-9400000000-d73a5c3f7e876aaa8d16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 0.21
  61.9706 NOS- 1 61.9706 0
  63.9624 O2S- 1 63.9624 0
  65.9986 C3NO- 1 65.9985 0.28
  66.0349 C4H4N- 1 66.0349 -1.01
  70.0297 C3H4NO- 1 70.0298 -1.91
  77.9656 NO2S- 1 77.9655 0.49
  78.035 C5H4N- 1 78.0349 0.63
  78.9734 HNO2S- 1 78.9733 0.25
  79.9812 H2NO2S- 1 79.9812 0.13
  80.9651 HO3S- 1 80.9652 -0.56
  82.0299 C4H4NO- 1 82.0298 0.35
  84.0455 C4H6NO- 1 84.0455 0.17
  85.0295 C4H5O2- 1 85.0295 -0.49
  90.0349 C6H4N- 2 90.0349 0.12
  91.0427 C6H5N- 2 91.0427 -0.05
  92.0506 C6H6N- 2 92.0506 0.11
  93.0345 C6H5O- 2 93.0346 -1.11
  93.9604 NO3S- 1 93.9604 0.06
  94.0298 C5H4NO- 1 94.0298 -0.54
  95.025 C4H3N2O- 1 95.0251 -0.92
  107.0377 C6H5NO- 1 107.0377 0.01
  107.0614 C6H7N2- 1 107.0615 -0.61
  108.0455 C6H6NO- 1 108.0455 0.18
  109.0407 C5H5N2O- 1 109.0407 -0.25
  117.0456 C7H5N2- 2 117.0458 -1.73
  119.0615 C7H7N2- 1 119.0615 0.04
  133.0407 C7H5N2O- 1 133.0407 -0.38
  155.0046 C6H5NO2S- 1 155.0046 0.01
  156.0125 C6H6NO2S- 1 156.0125 0.32
  157.0772 C10H9N2- 1 157.0771 0.53
  171.0234 C6H7N2O2S- 1 171.0234 0.2
  172.0074 C6H6NO3S- 1 172.0074 -0.01
  221.0389 C10H9N2O2S- 1 221.039 -0.72
  239.0494 C10H11N2O3S- 1 239.0496 -0.74
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  55.0189 17376.5 18
  61.9706 132795.3 140
  63.9624 942250.2 999
  65.9986 4708.7 4
  66.0349 4348.4 4
  70.0297 4121.1 4
  77.9656 73586.9 78
  78.035 4080 4
  78.9734 192644.7 204
  79.9812 479047.1 507
  80.9651 16133.5 17
  82.0299 20524.8 21
  84.0455 48425 51
  85.0295 4615.7 4
  90.0349 4470.6 4
  91.0427 32700.4 34
  92.0506 215276.9 228
  93.0345 3394.4 3
  93.9604 109426.4 116
  94.0298 8341.6 8
  95.025 3267.5 3
  107.0377 123428.6 130
  107.0614 8075.2 8
  108.0455 138819.2 147
  109.0407 13952.7 14
  117.0456 5027.6 5
  119.0615 5802.2 6
  133.0407 5989.1 6
  155.0046 11993.4 12
  156.0125 287858 305
  157.0772 11874.5 12
  171.0234 521818.7 553
  172.0074 27032.4 28
  221.0389 8291.7 8
  239.0494 19073 20
//