MassBank Record: MSBNK-BAFG-CSL2311095495
ACCESSION: MSBNK-BAFG-CSL2311095495
RECORD_TITLE: Carbaryl; LC-ESI-QTOF; MS2; 100 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$NAME: Carbaryl
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C12H11NO2
CH$EXACT_MASS: 201.079
CH$SMILES: CNC(=O)Oc1cccc2ccccc12
CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)
CH$LINK: CAS
63-25-2
CH$LINK: INCHIKEY
CVXBEEMKQHEXEN-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 10.147 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0863
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: splash10-0g29-9100000000-187d6fad9f9cba0b5271
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
51.0285 9.2 999
58.0326 1 108
65.0416 5.4 586
73.0095 1 108
74.0173 9.2 999
75.0244 7.8 846
76.0313 0.8 86
77.0397 5.5 597
85.0081 0.7 76
86.0163 1.5 162
87.0248 1.2 130
89.0387 4.4 477
91.0548 2.3 249
91.0832 0.5 54
98.0152 1.6 173
101.0388 0.7 76
115.0533 5.7 618
126.0446 1.8 195
//