MassBank Record: MSBNK-BAFG-CSL23111019009
ACCESSION: MSBNK-BAFG-CSL23111019009
RECORD_TITLE: Acetochlor; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
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$NAME: Acetochlor
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C14H20ClNO2
CH$EXACT_MASS: 269.1183
CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C
CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
CH$LINK: CAS
34256-82-1
CH$LINK: INCHIKEY
VTNQPKFIQCLBDU-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 13.251 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255
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: splash10-014u-9600000000-a23ffeac643e8d654369
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
31.0179 1.1 305
39.0228 0.5 138
45.0324 0.6 166
48.9822 1.1 305
63.0206 0.5 138
65.0366 1.1 305
77.0369 2.6 721
78.0439 0.4 111
79.0544 0.7 194
89.037 3.2 888
90.0454 1.5 416
91.0524 2.4 666
93.0561 0.4 111
103.0523 1.1 305
105.0678 0.6 166
115.0526 1.7 471
116.051 0.7 194
117.0556 3.6 999
127.0547 0.6 166
128.063 0.8 222
130.0633 1.7 471
132.0788 0.4 111
143.0631 0.4 111
//