ACCESSION: MSBNK-BAFG-CSL23111018867
RECORD_TITLE: Alachlor; 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$NAME: Alachlor
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 13.233 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$SPLASH: splash10-00lr-2900000000-2ac57249feb458b80559
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  31.0172 2.4 109
  39.0219 0.4 18
  41.0378 0.5 22
  45.0328 6.1 279
  48.9826 1.8 82
  65.0378 0.5 22
  77.0375 1.3 59
  79.0534 1 45
  89.0373 0.4 18
  90.0082 0.5 22
  90.045 0.7 32
  91.053 4.4 201
  103.0517 1.1 50
  104.0488 0.6 27
  105.0685 2.2 100
  106.0652 1.1 50
  115.0531 2.6 119
  116.0612 1.1 50
  117.0566 9.4 430
  118.0637 3.6 164
  119.0708 1.3 59
  120.0802 0.4 18
  127.0529 0.5 22
  128.0612 0.8 36
  129.0689 1.2 54
  130.0637 2.6 119
  131.0713 1.7 77
  132.0795 21.8 999
  133.0871 5.9 270
  134.0945 0.5 22
  142.0643 0.6 27
  143.069 1.1 50
  144.0783 1.2 54
  146.0956 4 183
  147.1023 2.9 132
  148.1101 0.5 22
  156.0799 1.4 64
  157.0854 0.5 22
  162.1246 0.6 27
  168.0839 0.5 22
//