ACCESSION: MSBNK-BAFG-CSL23111018868
RECORD_TITLE: Alachlor; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-001j-1900000000-2bb5c40e1e43db4117b4
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  31.0171 3.6 163
  41.0373 1.1 49
  45.0328 9.1 413
  48.9834 2.2 99
  59.0486 1.4 63
  76.9766 0.8 36
  77.0365 0.5 22
  90.0099 2.5 113
  91.0527 2.6 118
  93.0678 0.5 22
  103.0528 0.8 36
  105.0689 2.3 104
  106.0665 0.6 27
  115.051 1.2 54
  116.0598 1 45
  117.0565 6.3 286
  118.064 3.3 149
  119.0713 3.2 145
  120.0798 1.1 49
  128.0606 0.8 36
  129.069 0.9 40
  130.0631 1.8 81
  130.0754 0.7 31
  131.0723 1.5 68
  132.0795 22 999
  133.0868 20.9 949
  134.0959 1.1 49
  142.0624 0.6 27
  143.0714 1.1 49
  144.0785 2.5 113
  145.0844 0.9 40
  146.0948 5.3 240
  147.0774 0.4 18
  147.1029 13.1 594
  148.1097 4.9 222
  149.093 0.4 18
  156.0791 1.1 49
  157.0865 0.6 27
  158.0973 1.2 54
  162.1255 5 227
  163.1096 1.2 54
  169.0867 0.7 31
  170.0957 1.4 63
  171.1014 0.9 40
//