ACCESSION: MSBNK-BAFG-CSL23111019017
RECORD_TITLE: Acetochlor; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-000t-1900000000-c8034d3611aadfcc591b
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  31.0168 3.1 148
  41.0383 0.6 28
  45.0328 8 384
  48.9827 1.5 72
  59.0485 2.1 100
  76.9768 0.9 43
  79.0526 0.6 28
  90.0084 3 144
  91.0537 1.8 86
  93.0659 0.4 19
  103.0516 0.7 33
  105.0679 1.9 91
  115.0525 0.7 33
  116.0604 0.4 19
  117.056 1.7 81
  118.063 2.1 100
  119.0765 1.3 62
  119.0896 0.4 19
  120.0788 1.8 86
  128.0606 1 48
  129.0673 0.6 28
  130.0673 1.7 81
  131.0711 1.5 72
  132.0795 13 624
  133.087 20.8 999
  134.0938 1.3 62
  143.0697 1.1 52
  144.0794 2 96
  145.0884 0.5 24
  146.094 4.6 220
  147.1023 15.3 734
  148.1099 19.1 917
  149.0932 1.8 86
  156.0796 0.7 33
  157.0941 0.5 24
  158.0934 1.7 81
  160.1115 0.7 33
  161.1184 0.6 28
  162.1247 17.9 859
  163.1101 3.5 168
  169.0874 0.8 38
  170.0936 1.6 76
  171.1051 0.8 38
  172.1094 0.4 19
  173.0817 0.8 38
  174.0899 0.5 24
  178.039 0.6 28
  184.1093 0.7 33
  185.117 0.7 33
  206.0672 1.5 72
  208.0888 0.4 19
  220.0878 0.8 38
  224.0814 1.8 86
  238.0953 1.7 81
//