ACCESSION: MSBNK-BAFG-CSL23111019010
RECORD_TITLE: Acetochlor; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-001i-1900000000-b868093792a8a23292ce
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  31.0176 1.8 88
  41.0378 0.7 34
  45.0329 3.9 191
  48.9826 1.4 68
  65.0386 0.6 29
  77.0371 1.5 73
  79.0527 0.6 29
  90.0082 0.6 29
  91.0518 3.5 172
  103.0523 0.7 34
  104.0499 0.5 24
  105.0685 2 98
  106.063 1.2 59
  115.0541 2.2 108
  116.0486 0.5 24
  116.0602 0.4 19
  117.0567 8.8 433
  118.0632 3.3 162
  119.0724 2 98
  127.0555 0.5 24
  128.058 0.8 39
  129.0692 1 49
  130.0647 2.2 108
  131.0713 1.4 68
  132.0791 20.3 999
  133.0863 6.9 339
  142.065 0.4 19
  143.0742 0.7 34
  144.0794 1.7 83
  146.0953 3.7 182
  147.1021 2.7 132
  148.1097 0.4 19
  156.0767 0.7 34
  157.0838 0.6 29
  158.0943 0.9 44
//