ACCESSION: MSBNK-BAFG-CSL23111018855
RECORD_TITLE: Alachlor; 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$NAME: Alachlor
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 13.233 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$SPLASH: splash10-01ot-1920000000-8f68f46abc15edaed90b
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  31.0171 3.3 61
  41.0381 1 18
  45.0324 12.6 235
  59.0487 10 186
  76.9767 1.8 33
  90.0089 9.3 173
  91.0526 0.8 14
  105.0693 0.7 13
  117.0548 0.9 16
  117.0675 0.5 9
  118.0634 1.4 26
  120.0794 1.1 20
  130.0706 1.1 20
  131.083 3.4 63
  132.0782 4.6 85
  133.0871 8.7 162
  134.0955 3.5 65
  143.071 1.1 20
  144.0781 1.3 24
  145.0988 1.9 35
  146.0948 4.2 78
  147.1022 12.6 235
  148.1107 48.8 911
  149.0942 4.9 91
  156.079 0.6 11
  158.0965 1.3 24
  159.1018 0.9 16
  160.111 1.6 29
  161.1179 2.8 52
  162.1261 53.5 999
  163.109 13.7 255
  170.093 1.3 24
  171.1092 0.6 11
  172.1121 0.9 16
  173.0836 1.1 20
  174.089 1.2 22
  174.1249 0.6 11
  184.1139 1.9 35
  185.1184 1.1 20
  192.0564 1.7 31
  194.0697 0.7 13
  206.0715 7 130
  208.0858 2.6 48
  210.0645 1.5 28
  220.0869 6.7 125
  224.0827 12.8 239
  238.0987 17.3 323
  240.1118 0.6 11
//