ACCESSION: MSBNK-LCSB-LU043854
RECORD_TITLE: Oxfendazole; LC-ESI-QFT; MS2; CE: 60; 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 438
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3677
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3673
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Oxfendazole
CH$NAME: methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₃N₃O₃S
CH$EXACT_MASS: 315.0678
CH$SMILES: COC(=O)NC1=NC2=C(N1)C=CC(=C2)S(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
CH$LINK: CAS 53716-50-0
CH$LINK: CHEBI 35812
CH$LINK: KEGG D05291
CH$LINK: PUBCHEM CID:40854
CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 37316

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 14.468 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 194.0029
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0605
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 354568.8349609
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$SPLASH: splash10-0udi-0390000000-5ddd8803da0914f3697f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0172 C5H2N2O- 1 106.0173 -0.51
  144.02 C7H2N3O- 2 144.0203 -2.19
  145.0283 C7H3N3O- 2 145.0282 0.79
  149.0053 C6H3N3S- 3 149.0053 0.17
  149.0228 C6H3N3O2- 2 149.0231 -2.07
  157.0282 C8H3N3O- 2 157.0282 -0.05
  160.0148 C7H2N3O2- 2 160.0152 -3.09
  173.023 C8H3N3O2- 2 173.0231 -0.27
  177 C7H3N3OS- 3 177.0002 -1.54
  203.9873 C8H2N3O2S- 3 203.9873 -0.32
  204.9951 C8H3N3O2S- 3 204.9951 -0.15
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  106.0172 2519.2 12
  144.02 3283.5 16
  145.0283 2804 13
  149.0053 3301.3 16
  149.0228 1932.3 9
  157.0282 1754.8 8
  160.0148 2430.7 11
  173.023 47440.8 231
  177 4648.7 22
  203.9873 2180.3 10
  204.9951 204963.6 999
//