ACCESSION: MSBNK-BAFG-CSL23111019018
RECORD_TITLE: Acetochlor; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-001j-1900000000-88a2c270460096f5700c
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  31.0172 3.4 133
  41.0379 0.8 31
  45.0327 8.3 325
  48.983 1.8 70
  59.0491 1.2 47
  76.9783 0.7 27
  77.0372 0.7 27
  79.052 0.6 23
  90.0096 2 78
  91.0526 4.2 164
  103.0524 0.7 27
  105.0681 2.8 109
  106.0639 0.6 23
  115.0524 2.2 86
  116.0607 1.2 47
  117.0564 3.2 125
  118.0637 2.7 105
  119.0727 1.5 58
  120.082 0.8 31
  128.0607 1 39
  129.0681 0.8 31
  130.0618 1.6 62
  130.0748 0.6 23
  131.072 1.5 58
  132.0793 25.5 999
  133.062 0.5 19
  133.0873 22.6 885
  134.096 0.9 35
  142.0642 0.5 19
  143.0724 0.9 35
  144.078 2.2 86
  145.0855 0.7 27
  146.0934 4.5 176
  147.1023 14.5 568
  148.0839 0.5 19
  148.1106 3.4 133
  149.0951 0.6 23
  156.0815 1.1 43
  157.0878 1 39
  158.0926 0.7 27
  162.1254 4.1 160
  163.1105 1 39
  168.0776 0.6 23
  169.0847 0.5 19
  170.0963 1.3 50
  171.0997 1 39
  206.0669 0.5 19
//