ACCESSION: MSBNK-LCSB-LU043803
RECORD_TITLE: Oxfendazole; LC-ESI-QFT; MS2; CE: 45; 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 7615
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7613
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 2791510.65625
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$SPLASH: splash10-052f-0970000000-bd8627e3890b1d5e25c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0084 C2HN2O+ 1 69.0083 1.02
  97.0108 C5H5S+ 1 97.0106 1.08
  119.0605 C7H7N2+ 2 119.0604 1.44
  125.0057 C6H5OS+ 2 125.0056 0.97
  131.0481 C7H5N3+ 3 131.0478 2.28
  133.0398 C7H5N2O+ 1 133.0396 1.42
  133.0635 C7H7N3+ 3 133.0634 0.11
  134.0471 C7H6N2O+ 1 134.0475 -2.9
  135.0427 C6H5N3O+ 2 135.0427 0.11
  146.0714 C8H8N3+ 3 146.0713 0.75
  147.0428 C7H5N3O+ 2 147.0427 0.41
  158.0348 C8H4N3O+ 2 158.0349 -0.69
  159.0428 C8H5N3O+ 2 159.0427 0.77
  174.0301 C8H4N3O2+ 2 174.0298 1.62
  175.0378 C8H5N3O2+ 2 175.0376 1.01
  190.0067 C8H4N3OS+ 3 190.007 -1.25
  191.0327 C8H5N3O3+ 1 191.0325 1.03
  191.069 C9H9N3O2+ 2 191.0689 0.34
  193.0371 C12H5N2O+ 1 193.0396 -12.96
  206.0019 C8H4N3O2S+ 3 206.0019 0
  207.0099 C8H5N3O2S+ 3 207.0097 1.06
  207.064 C9H9N3O3+ 1 207.0638 0.81
  223.0589 C15H11S+ 1 223.0576 5.89
  236.0816 C14H10N3O+ 1 236.0818 -0.99
  239.036 C9H9N3O3S+ 2 239.0359 0.45
  266.0384 C14H8N3OS+ 1 266.0383 0.45
  267.0463 C14H9N3OS+ 1 267.0461 0.64
  284.0491 C14H10N3O2S+ 1 284.0488 0.86
  298.0642 C15H12N3O2S+ 1 298.0645 -0.82
  299.0725 C15H13N3O2S+ 1 299.0723 0.78
  316.0754 C15H14N3O3S+ 1 316.075 1.24
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  69.0084 3149.9 3
  97.0108 5163.3 5
  119.0605 11169.4 12
  125.0057 46658.4 50
  131.0481 4357.2 4
  133.0398 2957.8 3
  133.0635 14807.8 15
  134.0471 2247.9 2
  135.0427 4041.9 4
  146.0714 32761.5 35
  147.0428 3644.3 3
  158.0348 2244.8 2
  159.0428 637604 687
  174.0301 16619.9 17
  175.0378 144433.4 155
  190.0067 2830.6 3
  191.0327 926047 999
  191.069 457292.3 493
  193.0371 3434.2 3
  206.0019 6767.1 7
  207.0099 231388.8 249
  207.064 36229.8 39
  223.0589 626767.9 676
  236.0816 2826.5 3
  239.036 120609.4 130
  266.0384 50227.5 54
  267.0463 234035 252
  284.0491 320867.1 346
  298.0642 14481.8 15
  299.0725 155770.7 168
  316.0754 25805.9 27
//