MassBank Record: MSBNK-BAFG-CSL2311093212
ACCESSION: MSBNK-BAFG-CSL2311093212
RECORD_TITLE: Carbendazim; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0693-9400000000-69892f666f3acd605a4b
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
63.0423 0.8 30
65.0439 25.9 999
78.0367 10.8 416
79.0445 3.6 138
80.0525 1.5 57
90.0356 16.3 628
90.0653 0.5 19
91.0435 1.3 50
92.051 3.9 150
104.036 0.5 19
105.0459 22.3 860
106.0551 1.2 46
117.0449 1.2 46
118.0518 0.5 19
132.0553 2.9 111
133.0619 0.7 27
133.0756 0.5 19
//