ACCESSION: MSBNK-Athens_Univ-AU322505
RECORD_TITLE: Alachlor; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3225

CH$NAME: Alachlor
CH$NAME: 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₀ClNO₂
CH$EXACT_MASS: 269.1182566
CH$SMILES: CCC1=CC=CC(CC)=C1N(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$LINK: CHEBI 2533
CH$LINK: KEGG C10928
CH$LINK: PUBCHEM CID:2078
CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1994
CH$LINK: COMPTOX DTXSID1022265

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 238.099
MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-001j-0900000000-b98598f80d6ddd013591
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0514 C3H12ClO2+ 1 115.052 -5.44
  117.0567 C8H7N+ 2 117.0573 -5.05
  118.0632 C2H13ClNO2+ 2 118.0629 1.98
  119.0712 C2H14ClNO2+ 2 119.0708 4.13
  120.0788 C2H15ClNO2+ 2 120.0786 1.98
  130.064 C3H13ClNO2+ 2 130.0629 8.11
  131.071 C3H14ClNO2+ 2 131.0708 1.48
  132.0798 C9H10N+ 2 132.0808 -7.49
  134.0947 C3H17ClNO2+ 2 134.0942 3.71
  143.0709 C4H14ClNO2+ 2 143.0708 1.33
  144.0793 C4H15ClNO2+ 2 144.0786 5.23
  147.1031 C4H18ClNO2+ 2 147.1021 6.78
  156.0797 C11H10N+ 2 156.0808 -6.88
  158.0952 C5H17ClNO2+ 2 158.0942 6.22
  160.1116 C11H14N+ 2 160.1121 -3.02
  162.1263 C5H21ClNO2+ 2 162.1255 4.47
  163.1317 C6H17N3O2+ 2 163.1315 0.84
  170.0941 C6H17ClNO2+ 2 170.0942 -0.56
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  115.0514 456 16
  117.0567 4968 175
  118.0632 1700 59
  119.0712 668 23
  120.0788 340 11
  130.064 1984 69
  131.071 1048 36
  132.0798 28356 999
  134.0947 716 25
  143.0709 396 13
  144.0793 1008 35
  147.1031 16664 587
  156.0797 372 13
  158.0952 372 13
  160.1116 328 11
  162.1263 2140 75
  163.1317 328 11
  170.0941 420 14
//