ACCESSION: MSBNK-BAFG-CSL23111018861
RECORD_TITLE: Alachlor; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-000t-1900000000-8faab0db1f0d63598850
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  31.0168 3.2 157
  41.0387 1.1 54
  45.0328 8 393
  48.984 0.9 44
  59.0485 2.3 113
  76.9783 1 49
  90.0093 4.4 216
  91.0525 1.7 83
  105.0672 1.6 78
  106.0636 0.7 34
  115.0556 0.5 24
  116.0619 0.6 29
  117.057 1.7 83
  117.0675 1.1 54
  118.0637 2.1 103
  119.0725 1.4 68
  119.0838 0.5 24
  120.081 0.7 34
  129.0676 0.6 29
  130.0627 1.2 59
  130.0731 0.5 24
  131.0756 2.1 103
  132.0788 13.2 649
  133.0872 20.3 999
  134.0947 1.2 59
  142.0648 0.5 24
  143.0722 0.7 34
  144.0786 1.9 93
  145.0851 0.6 29
  145.0956 0.8 39
  146.0956 5.4 265
  147.1025 17.4 856
  148.1098 18 885
  149.0934 2.1 103
  156.0809 1 49
  157.0896 0.6 29
  158.0967 1.5 73
  160.076 0.6 29
  160.1097 0.6 29
  161.1186 0.9 44
  162.1254 19.5 959
  163.1105 3.9 191
  170.0963 0.6 29
  171.1024 1.2 59
  172.1139 0.6 29
  173.0843 0.6 29
  184.1111 0.7 34
  185.1202 0.4 19
  192.0566 0.9 44
  206.0722 1.5 73
  220.0882 0.5 24
  224.0797 0.9 44
  238.0979 1.7 83
//