MassBank MassBank Search Contents Download

MassBank Record: LU043802

Oxfendazole; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU043802
RECORD_TITLE: Oxfendazole; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 7596
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7593

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 2510801.5
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$SPLASH: splash10-01c3-0394000000-f72f4afc02e4f391df9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0057 C6H5OS+ 2 125.0056 0.97
  133.0633 C7H7N3+ 3 133.0634 -1.49
  159.0427 C8H5N3O+ 2 159.0427 -0.18
  174.0299 C8H4N3O2+ 2 174.0298 0.39
  175.0377 C8H5N3O2+ 2 175.0376 0.32
  191.0328 C8H5N3O3+ 1 191.0325 1.27
  191.069 C9H9N3O2+ 2 191.0689 0.34
  207.0097 C8H5N3O2S+ 3 207.0097 -0.19
  207.0639 C9H9N3O3+ 1 207.0638 0.3
  223.0588 C15H11S+ 1 223.0576 5.48
  236.0822 C14H10N3O+ 2 236.0818 1.73
  239.0359 C9H9N3O3S+ 2 239.0359 0.06
  266.0387 C14H8N3OS+ 1 266.0383 1.6
  267.0462 C14H9N3OS+ 1 267.0461 0.29
  284.0489 C14H10N3O2S+ 1 284.0488 0.32
  298.0635 C15H12N3O2S+ 1 298.0645 -3.17
  299.0723 C15H13N3O2S+ 1 299.0723 0.17
  316.0752 C15H14N3O3S+ 1 316.075 0.56
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  125.0057 25595.1 24
  133.0633 4223.2 4
  159.0427 94266.4 90
  174.0299 5484.6 5
  175.0377 30374 29
  191.0328 96427.9 93
  191.069 647551.5 624
  207.0097 21730.9 20
  207.0639 69850.5 67
  223.0588 562616.6 542
  236.0822 2639.8 2
  239.0359 144331.9 139
  266.0387 6265.7 6
  267.0462 12657.2 12
  284.0489 1002057.5 967
  298.0635 2501.3 2
  299.0723 233530.2 225
  316.0752 1035203.4 999
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze