MassBank Record: MSBNK-BAFG-CSL2311095483
ACCESSION: MSBNK-BAFG-CSL2311095483
RECORD_TITLE: Carbaryl; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-00or-9600000000-8e3ac5d58f22b9b26063
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
58.0334 1.2 41
58.042 0.6 20
65.0423 9.6 331
74.0177 3.5 120
75.0261 11.4 394
76.0346 0.6 20
77.0415 23.2 801
87.0254 0.6 20
89.0405 5.5 190
91.0557 12.1 418
91.0839 0.5 17
98.0154 0.5 17
99.024 1 34
100.0316 0.7 24
101.0396 4.4 152
102.047 1 34
114.0465 0.5 17
115.0548 28.9 999
116.0609 0.9 31
125.0437 0.5 17
126.0461 9.4 324
127.0547 5.1 176
128.062 0.7 24
//
system version 2.2.6-SNAPSHOT