ACCESSION: MSBNK-Athens_Univ-AU355604
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; CE: 40 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 3556

CH$NAME: Metolachlor
CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂ClNO₂
CH$EXACT_MASS: 283.1339066
CH$SMILES: CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1
CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
CH$LINK: CAS 51218-45-2
CH$LINK: CHEBI 83645
CH$LINK: KEGG C10953
CH$LINK: PUBCHEM CID:4169
CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4025
CH$LINK: COMPTOX DTXSID4022448

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 284.1411
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412
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$SPLASH: splash10-0059-0900000000-adb5dcb4a91bfb0c1e47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0532 C9H7+ 2 115.0542 -8.5
  117.0562 C8H7N+ 2 117.0573 -9.13
  117.0689 C9H9+ 2 117.0699 -8.06
  118.0644 C8H8N+ 2 118.0651 -5.98
  119.0719 C8H9N+ 2 119.073 -8.44
  119.0844 C3H16ClO2+ 2 119.0833 8.66
  120.0801 C8H10N+ 2 120.0808 -5.64
  129.0685 C4H14ClO2+ 2 129.0677 6.29
  130.0642 C9H8N+ 2 130.0651 -7.05
  131.0714 C3H14ClNO2+ 2 131.0708 5.05
  131.0843 C4H16ClO2+ 2 131.0833 7.46
  132.0797 C9H10N+ 2 132.0808 -7.9
  133.0875 C9H11N+ 2 133.0886 -8.01
  134.0954 C9H12N+ 2 134.0964 -7.85
  135.0793 C9H11O+ 2 135.0804 -8.17
  135.0991 C3H18ClNO2+ 1 135.1021 -22.09
  136.1106 C3H19ClNO2+ 2 136.1099 5.51
  143.072 C10H9N+ 2 143.073 -6.44
  144.0797 C4H15ClNO2+ 2 144.0786 7.49
  145.0872 C4H16ClNO2+ 2 145.0864 5.58
  146.0588 C9H8NO+ 1 146.06 -8.44
  146.0954 C10H12N+ 2 146.0964 -6.89
  147.0669 C9H9NO+ 1 147.0679 -6.64
  147.1016 C4H18ClNO2+ 2 147.1021 -2.81
  148.0742 C9H10NO+ 1 148.0757 -9.83
  148.1107 C4H19ClNO2+ 2 148.1099 5.74
  149.1139 C5H15N3O2+ 2 149.1159 -13.23
  158.0954 C11H12N+ 2 158.0964 -6.58
  159.1028 C5H18ClNO2+ 2 159.1021 4.49
  160.1109 C5H19ClNO2+ 2 160.1099 6.3
  161.1161 C5H20ClNO2+ 1 161.1177 -10.22
  162.0901 C10H12NO+ 1 162.0913 -7.6
  166.0401 C12H6O+ 2 166.0413 -7.27
  174.0911 C11H12NO+ 1 174.0913 -1.19
  174.1265 C6H21ClNO2+ 2 174.1255 5.46
  175.1326 C6H22ClNO2+ 2 175.1334 -4.49
  176.1426 C12H18N+ 2 176.1434 -4.23
  177.1457 C11[13]CH18N+ 1 177.1466 -5.08
  178.1484 C10H23Cl+ 1 178.1483 0.64
  182.0346 C12H6O2+ 2 182.0362 -8.82
  184.0512 C12H8O2+ 2 184.0519 -3.77
  185.0551 C4H12ClN3O3+ 2 185.0562 -6.03
  186.0484 C15H6+ 2 186.0464 10.62
  188.1055 C12H14NO+ 1 188.107 -7.69
  194.072 C14H10O+ 2 194.0726 -3.16
  196.0513 C13H8O2+ 2 196.0519 -3.05
  196.0692 C11H13ClO+ 1 196.0649 21.48
  202.1221 C13H16NO+ 1 202.1226 -2.47
  212.083 C14H12O2+ 2 212.0832 -0.97
  214.0803 C11H15ClO2+ 1 214.0755 22.51
  252.1148 C14H19ClNO+ 1 252.115 -0.54
  253.1177 C13[13]CH19ClNO+ 1 253.1182 -1.98
  254.112 C14H19[37]ClNO+ 1 254.1124 -1.57
  255.1145 C13[13]CH19[37]ClNO+ 1 255.1154 -3.53
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  115.0532 3504 17
  117.0562 2192 10
  117.0689 4744 23
  118.0644 6656 32
  119.0719 11148 54
  119.0844 5384 26
  120.0801 8748 42
  129.0685 1052 5
  130.0642 9604 46
  131.0714 10896 52
  131.0843 2796 13
  132.0797 19444 94
  133.0875 40696 197
  134.0954 78292 380
  135.0793 1932 9
  135.0991 6960 33
  136.1106 2184 10
  143.072 10708 52
  144.0797 16884 82
  145.0872 15784 76
  146.0588 2580 12
  146.0954 39400 191
  147.0669 1992 9
  147.1016 8696 42
  148.0742 3184 15
  148.1107 10036 48
  149.1139 1072 5
  158.0954 21328 103
  159.1028 13340 64
  160.1109 34568 168
  161.1161 5388 26
  162.0901 7488 36
  166.0401 1912 9
  174.0911 1156 5
  174.1265 3876 18
  175.1326 1244 6
  176.1426 205444 999
  177.1457 19752 96
  178.1484 1476 7
  182.0346 1112 5
  184.0512 21380 103
  185.0551 1716 8
  186.0484 5612 27
  188.1055 2736 13
  194.072 5120 24
  196.0513 1108 5
  196.0692 1320 6
  202.1221 2104 10
  212.083 6004 29
  214.0803 1556 7
  252.1146 27668 134
  253.1168 4664 22
  254.1118 8688 42
  255.1145 1096 5
//