ACCESSION: MSBNK-BAFG-CSL23111018858
RECORD_TITLE: Alachlor; LC-ESI-QTOF; MS2; 80 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$NAME: Alachlor
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₄H₂₀ClNO₂
CH$EXACT_MASS: 269.1183
CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl
CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
CH$LINK: CAS 15972-60-8
CH$LINK: INCHIKEY XCSGPAVHZFQHGE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 13.233 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$SPLASH: splash10-0159-4900000000-5a933b39fa3aeadfbfc9
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  31.0168 2.2 186
  39.0214 0.4 33
  41.0378 0.5 42
  45.0326 2.7 228
  48.9825 2.2 186
  65.0379 1 84
  77.037 3.4 287
  78.0454 0.5 42
  79.0528 1 84
  89.0375 1.3 110
  90.0443 1.6 135
  91.0526 4.2 355
  93.0547 0.6 50
  103.0513 1.3 110
  104.0492 0.7 59
  105.0669 2 169
  106.0626 0.8 67
  115.0522 3.1 262
  116.0474 0.7 59
  117.0548 11.8 999
  118.0626 2.2 186
  119.0709 0.7 59
  120.0794 0.4 33
  127.0538 0.7 59
  128.0628 1.2 101
  130.0632 4 338
  131.0719 1.6 135
  132.0789 6.7 567
  133.0855 0.6 50
  143.071 1.2 101
  144.0787 0.5 42
  146.0948 1.4 118
  156.0774 0.6 50
//