ACCESSION: MSBNK-BAFG-CSL23111018854
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$SPLASH: splash10-000t-1900000000-a7b003ce9a76fb770076
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  31.017 3.3 127
  41.0377 0.9 34
  45.0325 12.5 484
  48.9829 1.4 54
  59.0479 2.8 108
  76.9769 1.3 50
  90.0099 4.3 166
  91.0527 2.4 92
  93.068 0.6 23
  105.0676 2.1 81
  106.0635 0.6 23
  115.0525 1.5 58
  116.0617 0.6 23
  117.0575 1.9 73
  118.064 2.1 81
  119.0721 1.4 54
  119.0827 0.6 23
  120.0796 2.8 108
  128.0619 0.5 19
  129.071 1.2 46
  130.0632 1.5 58
  130.0756 0.7 27
  131.0743 2.1 81
  132.08 14.2 549
  133.0867 25.8 999
  134.0953 2.4 92
  142.0646 0.4 15
  143.0721 0.9 34
  144.0781 2.8 108
  145.0864 1.3 50
  146.0947 5.7 220
  147.0637 0.6 23
  147.1027 25.3 979
  148.1108 18.5 716
  149.0947 2.3 89
  155.0685 0.4 15
  156.0796 0.9 34
  157.0888 0.7 27
  158.0971 1.5 58
  159.1032 0.6 23
  160.0716 0.4 15
  160.1098 0.9 34
  161.1184 1 38
  162.1261 21.8 844
  163.1112 5.5 212
  168.0825 0.4 15
  169.0856 0.5 19
  170.0949 2.1 81
  171.1031 1.3 50
  172.1088 0.8 30
  173.082 0.7 27
  174.0937 1 38
  184.1106 1 38
  185.1193 1.2 46
  192.0568 0.4 15
  206.0687 1.7 65
  210.0695 0.4 15
  220.0878 1.4 54
  238.0978 0.4 15
//