ACCESSION: MSBNK-Athens_Univ-AU322501
RECORD_TITLE: Alachlor; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$FOCUSED_ION: BASE_PEAK 238.0988
MS$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$SPLASH: splash10-000i-0090000000-76b89888ca7d0dff5c1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  162.1262 C11H16N+ 1 162.1277 -9.7
  163.1299 C10[13]CH16N+ 1 163.1309 -6.13
  208.0878 C12H15ClN+ 1 208.0888 -4.48
  224.0826 C12H15ClNO+ 1 224.0837 -4.69
  238.0987 C13H17ClNO+ 1 238.0993 -2.52
  239.1022 C12[13]CH17ClNO+ 1 239.1026 -1.67
  240.0954 C13H17[37]ClNO+ 1 240.0967 -5.41
  241.0977 C12[13]CH17[37]ClNO+ 1 241.0997 -8.3
  270.125 C14H21ClNO2+ 1 270.1255 -1.82
  271.1284 C13[13]CH21ClNO2+ 1 271.1288 -1.48
  272.123 C14H21[37]ClNO2+ 1 272.123 0
  273.1256 C13[13]CH21[37]ClNO2+ 1 273.126 -1.46
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  162.1262 9896 108
  163.1299 1364 15
  208.0878 796 8
  224.0826 752 8
  238.0987 90800 999
  239.1022 11980 131
  240.0954 25488 280
  241.0977 2668 29
  270.125 16968 186
  271.1284 2224 24
  272.123 3992 43
  273.1256 484 5
//