ACCESSION: MSBNK-Athens_Univ-AU322502
RECORD_TITLE: Alachlor; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$SPLASH: splash10-03dr-0980000000-72e2d13ea4c43a94533e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0646 C8H8N+ 2 118.0651 -4.2
  131.0714 C3H14ClNO2+ 2 131.0708 5.04
  132.0796 C3H15ClNO2+ 2 132.0786 7.36
  134.0952 C3H17ClNO2+ 2 134.0942 7.12
  145.1009 C11H13+ 2 145.1012 -2.21
  146.0954 C10H12N+ 2 146.0964 -7.35
  148.11 C4H19ClNO2+ 2 148.1099 0.56
  149.0946 C10H13O+ 2 149.0961 -10.28
  158.0955 C11H12N+ 2 158.0964 -5.73
  160.1117 C11H14N+ 2 160.1121 -2.39
  161.1197 C11H15N+ 2 161.1199 -0.97
  162.1269 C11H16N+ 2 162.1277 -5.4
  163.1104 C11H15O+ 2 163.1117 -7.96
  163.1297 C6H17N3O2+ 2 163.1315 -11.49
  164.1301 C9H21Cl+ 1 164.1326 -15.32
  171.1036 C12H13N+ 2 171.1043 -3.69
  172.1115 C12H14N+ 2 172.1121 -3.35
  174.0897 C11H12NO+ 1 174.0913 -9.19
  174.1278 C12H16N+ 2 174.1277 0.19
  184.1108 C7H19ClNO2+ 2 184.1099 4.71
  202.1214 C13H16NO+ 1 202.1226 -6.36
  206.0735 C12H13ClN+ 1 206.0731 1.87
  208.0877 C12H15ClN+ 1 208.0888 -4.85
  210.0686 C11H13ClNO+ 2 210.068 2.78
  220.0876 C13H15ClN+ 1 220.0888 -5.09
  221.0915 C12[13]CH15ClN+ 1 221.092 -2.26
  222.0843 C13H15[37]ClN+ 1 222.0861 -8.11
  224.0828 C12H15ClNO+ 1 224.0837 -4.03
  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
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  118.0646 340 6
  131.0714 340 6
  132.0796 1244 24
  134.0952 1004 19
  145.1009 716 14
  146.0954 1588 31
  148.11 548 10
  149.0946 572 11
  158.0955 308 6
  160.1117 1072 21
  161.1197 1840 36
  162.1269 50640 999
  163.1104 1488 29
  163.1297 6412 126
  164.1301 380 7
  171.1036 300 5
  172.1115 308 6
  174.0897 592 11
  174.1278 356 7
  184.1108 344 6
  202.1214 988 19
  206.0735 444 8
  208.0877 1144 22
  210.0686 560 11
  220.0876 1972 38
  221.0915 328 6
  222.0843 532 10
  224.0828 1056 20
  238.0987 43204 852
  239.1022 6328 124
  240.0954 12192 241
  241.0977 1368 26
//