ACCESSION: MSBNK-LCSB-LU043855
RECORD_TITLE: Oxfendazole; 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 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 3663
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3660
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 332868.2207031
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$SPLASH: splash10-0fk9-0950000000-32c476b2c4c7cfa5cd1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0147 C3HN2- 1 65.0145 3.05
  65.9986 C3NO- 1 65.9985 1.7
  95.0251 C4H3N2O- 1 95.0251 0.33
  106.0173 C5H2N2O- 1 106.0173 0.64
  121.9947 C5H2N2S- 1 121.9944 2.64
  129.0331 C7H3N3- 3 129.0332 -0.96
  133.0281 C6H3N3O- 2 133.0282 -0.19
  144.0205 C7H2N3O- 2 144.0203 0.99
  145.0281 C7H3N3O- 2 145.0282 -0.36
  149.0052 C6H3N3S- 3 149.0053 -0.45
  149.0233 C6H3N3O2- 2 149.0231 1.31
  157.0285 C8H3N3O- 2 157.0282 2.48
  160.0157 C7H2N3O2- 2 160.0152 2.73
  173.0231 C8H3N3O2- 2 173.0231 -0.09
  177 C7H3N3OS- 3 177.0002 -1.11
  203.9873 C8H2N3O2S- 3 203.9873 -0.24
  204.9951 C8H3N3O2S- 3 204.9951 0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0147 1906.2 21
  65.9986 1928.6 21
  95.0251 3672.5 41
  106.0173 6837.2 76
  121.9947 2488.3 27
  129.0331 1758.4 19
  133.0281 4792.7 53
  144.0205 5798.2 65
  145.0281 12242.9 137
  149.0052 4587.6 51
  149.0233 5834 65
  157.0285 1749 19
  160.0157 7497.2 84
  173.0231 88859.6 999
  177 4143.8 46
  203.9873 3511.3 39
  204.9951 82928.6 932
//