ACCESSION: MSBNK-LCSB-LU058105
RECORD_TITLE: Carbendazim; 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 581
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5335
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5333
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Carbendazim
CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₉N₃O₂
CH$EXACT_MASS: 191.0695
CH$SMILES: COC(=O)NC1=NC2=CC=CC=C2N1
CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
CH$LINK: CAS 59758-95-1
CH$LINK: CHEBI 3392
CH$LINK: KEGG C10897
CH$LINK: PUBCHEM CID:25429
CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23741

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 10.187 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 192.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24755944.4375
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$SPLASH: splash10-03di-0900000000-8fa405577b30dd4a7485
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.84
  80.0495 C5H6N+ 1 80.0495 -0.21
  90.0339 C6H4N+ 1 90.0338 0.28
  92.0495 C6H6N+ 1 92.0495 0.07
  105.0448 C6H5N2+ 1 105.0447 0.41
  106.0526 C6H6N2+ 1 106.0525 0.59
  107.0604 C6H7N2+ 1 107.0604 -0.17
  117.0447 C7H5N2+ 1 117.0447 0.04
  118.0527 C7H6N2+ 1 118.0525 0.91
  132.0557 C7H6N3+ 2 132.0556 0.33
  133.0396 C7H5N2O+ 1 133.0396 -0.64
  133.0635 C7H7N3+ 2 133.0634 0.46
  135.0553 C7H7N2O+ 1 135.0553 -0.25
  159.0429 C8H5N3O+ 1 159.0427 1.28
  160.0505 C8H6N3O+ 1 160.0505 -0.04
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0385 121790.5 7
  80.0495 18595.7 1
  90.0339 87782.3 5
  92.0495 613399.9 37
  105.0448 532932.7 32
  106.0526 16999.4 1
  107.0604 32249.8 1
  117.0447 19421.5 1
  118.0527 23548 1
  132.0557 3270838 197
  133.0396 32332.8 1
  133.0635 339985.5 20
  135.0553 539496.2 32
  159.0429 18187.7 1
  160.0505 16502999 999
//