ACCESSION: MSBNK-BAFG-CSL2311093210
RECORD_TITLE: Carbendazim; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Carbendazim
CH$COMPOUND_CLASS: Fungicide; Metabolite; Pharmaceutical
CH$FORMULA: C₉H₉N₃O₂
CH$EXACT_MASS: 191.0695
CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1
CH$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$LINK: CAS 10605-21-7
CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.075 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 192.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0aou-9800000000-adda86b1bcd2ec997960
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  51.0288 1.8 37
  63.0461 0.9 18
  65.0437 36.3 749
  77.0302 0.5 10
  78.0362 9.7 200
  79.0432 2.9 59
  80.0528 1.6 33
  80.0679 0.6 12
  90.0354 28.7 592
  90.0688 0.9 18
  91.0445 1.8 37
  92.051 10.9 224
  104.0357 0.6 12
  105.0454 48.4 999
  106.03 0.8 16
  106.0531 3.4 70
  117.0457 5.4 111
  117.0656 0.5 10
  118.0537 1.3 26
  131.0471 0.6 12
  132.0557 17.3 357
  133.0623 2.1 43
  159.0436 0.9 18
  160.0489 7.2 148
//