ACCESSION: MSBNK-BAFG-CSL23111019013
RECORD_TITLE: Acetochlor; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-01ot-1910000000-f1b30a3f9a7ee3fcb12e
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  31.017 3.5 63
  41.0372 1.9 34
  45.0326 10.8 195
  59.0482 9.6 174
  76.9759 1.2 21
  90.0088 8.6 155
  91.0525 1.2 21
  105.0685 0.9 16
  117.0557 1 18
  117.0691 0.7 12
  118.0636 1 18
  119.071 0.7 12
  120.0784 1.1 19
  130.064 0.6 10
  131.0715 0.6 10
  131.082 2.8 50
  132.0792 3.5 63
  133.0866 11.5 208
  134.0951 2.6 47
  143.0734 0.8 14
  144.0788 1.9 34
  145.1002 1.6 29
  146.0931 4.4 79
  147.1027 13.9 252
  148.1105 55.1 999
  149.0949 6.6 119
  156.0763 0.7 12
  158.0958 1.4 25
  160.1092 2.2 39
  161.1174 2.4 43
  162.1254 46 834
  163.1112 14.9 270
  170.0945 2 36
  171.1024 1 18
  172.1109 1.4 25
  173.081 1.6 29
  173.1166 0.6 10
  174.0926 1 18
  178.0393 0.7 12
  184.1076 2.2 39
  185.1171 1.1 19
  192.0573 1.3 23
  206.0696 6.4 116
  208.0877 1.6 29
  210.0653 0.9 16
  220.087 6 108
  224.0805 10.5 190
  238.0967 15.4 279
//