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
//