ACCESSION: MSBNK-CASMI_2016-SM879201
RECORD_TITLE: Carbendazim; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8792

CH$NAME: Carbendazim
CH$NAME: Methyl N-(1H-benzimidazol-2-yl)carbamate
CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₉N₃O₂
CH$EXACT_MASS: 191.06948
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
CH$LINK: COMPTOX DTXSID4024729

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.262 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 192.0765
MS$FOCUSED_ION: PRECURSOR_M/Z 192.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-03di-0900000000-8f8ad13c0f401efa32e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0496 C6H6N+ 1 92.0495 1.42
  132.0556 C7H6N3+ 1 132.0556 -0.17
  133.0633 C7H7N3+ 1 133.0634 -1.44
  135.0554 C7H7N2O+ 1 135.0553 0.52
  160.0505 C8H6N3O+ 1 160.0505 -0.18
  192.0767 C9H10N3O2+ 1 192.0768 -0.31
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  92.0496 190583.1 1
  132.0556 1291939.2 6
  133.0633 670154.6 3
  135.0554 266139.4 1
  160.0505 186714176 999
  192.0767 81890328 438
//