ACCESSION: MSBNK-LCSB-LU058106
RECORD_TITLE: Carbendazim; 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 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 5299
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5297
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 23126490.21875
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$SPLASH: splash10-03e9-1900000000-661f75bc2e8ed5077967
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.67
  65.0385 C5H5+ 1 65.0386 -0.49
  69.0083 C2HN2O+ 1 69.0083 -0.35
  78.0338 C5H4N+ 1 78.0338 0.26
  80.0494 C5H6N+ 1 80.0495 -0.4
  81.0335 C5H5O+ 1 81.0335 -0.25
  90.0338 C6H4N+ 1 90.0338 0.11
  92.0495 C6H6N+ 1 92.0495 -0.02
  105.0447 C6H5N2+ 1 105.0447 0.12
  106.0526 C6H6N2+ 1 106.0525 0.08
  107.0604 C6H7N2+ 1 107.0604 -0.1
  117.0446 C7H5N2+ 1 117.0447 -0.68
  118.0525 C7H6N2+ 1 118.0525 -0.83
  132.0556 C7H6N3+ 2 132.0556 -0.02
  133.0396 C7H5N2O+ 1 133.0396 -0.07
  133.0634 C7H7N3+ 2 133.0634 -0.22
  134.0713 C7H8N3+ 2 134.0713 0.14
  135.0552 C7H7N2O+ 1 135.0553 -0.36
  159.0428 C8H5N3O+ 1 159.0427 0.42
  160.0505 C8H6N3O+ 1 160.0505 -0.23
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  63.0229 17125.3 1
  65.0385 649769.6 69
  69.0083 10479.9 1
  78.0338 14369 1
  80.0494 50575.2 5
  81.0335 75342.9 8
  90.0338 513501.4 55
  92.0495 1495515.2 161
  105.0447 1898306.5 204
  106.0526 93255.4 10
  107.0604 54892.5 5
  117.0446 71082.2 7
  118.0525 45884 4
  132.0556 5350879.5 576
  133.0396 55277.8 5
  133.0634 437605.9 47
  134.0713 17403.5 1
  135.0552 1023545.9 110
  159.0428 33441.1 3
  160.0505 9275163 999
//