ACCESSION: MSBNK-LCSB-LU043856
RECORD_TITLE: Oxfendazole; 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 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 3672
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3670
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 344788.8808594
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$SPLASH: splash10-00di-0910000000-5361693b369461c151a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0146 C3HN2- 1 65.0145 0.46
  65.9987 C3NO- 1 65.9985 2.05
  95.0252 C4H3N2O- 1 95.0251 1.29
  106.0174 C5H2N2O- 1 106.0173 1.21
  121.9945 C5H2N2S- 1 121.9944 0.57
  129.0332 C7H3N3- 3 129.0332 -0.13
  133.0282 C6H3N3O- 2 133.0282 0.49
  144.0202 C7H2N3O- 2 144.0203 -1.02
  145.0282 C7H3N3O- 2 145.0282 0.06
  149.0232 C6H3N3O2- 2 149.0231 1.11
  157.0281 C8H3N3O- 2 157.0282 -0.24
  160.0154 C7H2N3O2- 2 160.0152 1.2
  173.0231 C8H3N3O2- 2 173.0231 -0.09
  203.9873 C8H2N3O2S- 3 203.9873 -0.02
  204.9953 C8H3N3O2S- 3 204.9951 0.74
  209.0776 C9H11N3O3- 1 209.0806 -14.35
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0146 6118.8 88
  65.9987 1933.6 28
  95.0252 3636.6 52
  106.0174 6905.5 100
  121.9945 2978.7 43
  129.0332 8689.9 125
  133.0282 5600.5 81
  144.0202 8044.9 116
  145.0282 24666.7 357
  149.0232 7893.6 114
  157.0281 3568.7 51
  160.0154 9489.5 137
  173.0231 68919.5 999
  203.9873 2978.5 43
  204.9953 18575.2 269
  209.0776 5928.9 85
//