ACCESSION: MSBNK-BAFG-CSL23111019007
RECORD_TITLE: Acetochlor; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0159-2900000000-21ad733a03ebe827fb0c
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  31.0174 1.9 160
  41.0377 0.4 33
  45.0325 2.4 203
  48.9825 1.7 143
  65.0386 0.6 50
  77.0372 1.9 160
  79.053 0.9 76
  89.0395 0.5 42
  90.0458 0.9 76
  91.0522 4.6 389
  103.0528 1 84
  105.0675 2.5 211
  106.0648 1.1 93
  115.0525 4.2 355
  116.0508 0.5 42
  117.0558 11.6 982
  118.0637 2.4 203
  119.0715 0.4 33
  127.0532 0.4 33
  128.0583 0.9 76
  130.0612 3.3 279
  131.0725 1.5 126
  132.0793 11.8 999
  133.0874 2.4 203
  143.0701 0.5 42
  144.0787 0.9 76
  146.0937 2.4 203
//