ACCESSION: MSBNK-LCSB-LU043801
RECORD_TITLE: Oxfendazole; LC-ESI-QFT; MS2; CE: 15; 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 7629
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7627
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 14.495 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 316.075
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2327395.125
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$SPLASH: splash10-014i-0009000000-a80790637010bbab38fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.0431 C8H5N3O+ 2 159.0427 2.6
  191.0689 C9H9N3O2+ 2 191.0689 -0.29
  207.0644 C9H9N3O3+ 2 207.0638 2.51
  223.0589 C15H11S+ 1 223.0576 6.02
  239.0354 C9H9N3O3S+ 2 239.0359 -2.3
  284.0489 C14H10N3O2S+ 1 284.0488 0.1
  299.072 C15H13N3O2S+ 1 299.0723 -1.06
  316.0752 C15H14N3O3S+ 1 316.075 0.47
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  159.0431 3958.5 1
  191.0689 54919.4 15
  207.0644 4146.5 1
  223.0589 19848.6 5
  239.0354 12557.4 3
  284.0489 101880.1 29
  299.072 15785.2 4
  316.0752 3461857 999
//