ACCESSION: MSBNK-Athens_Univ-AU355605
RECORD_TITLE: Metolachlor; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 284.1409
MS$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$SPLASH: splash10-00ls-0900000000-f7b3009bb6f4eeed9b58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 2 115.0542 -4.59
  116.0605 C3H13ClO2+ 2 116.0599 5.33
  117.0568 C8H7N+ 2 117.0573 -4.61
  117.069 C9H9+ 2 117.0699 -7.33
  118.0646 C8H8N+ 2 118.0651 -4.09
  119.0845 C9H11+ 2 119.0855 -8.89
  120.0798 C8H10N+ 2 120.0808 -8.13
  121.0635 C8H9O+ 2 121.0648 -10.97
  121.0839 C2H16ClNO2+ 1 121.0864 -20.38
  128.0488 C9H6N+ 2 128.0495 -5.09
  128.0615 C10H8+ 2 128.0621 -4.65
  129.0688 C10H9+ 2 129.0699 -8.24
  134.0953 C9H12N+ 2 134.0964 -8.14
  135.0792 C9H11O+ 2 135.0804 -9.26
  135.0987 C4H13N3O2+ 2 135.1002 -11.35
  136.1113 C9H14N+ 2 136.1121 -5.8
  139.03 C8H8Cl+ 1 139.0309 -6.37
  141.027 C5H5N2O3+ 2 141.0295 -17.4
  141.0683 C5H14ClO2+ 2 141.0677 4.08
  142.0638 C4H13ClNO2+ 2 142.0629 5.75
  142.075 C5H15ClO2+ 2 142.0755 -3.45
  146.059 C9H8NO+ 1 146.06 -6.91
  146.0953 C4H17ClNO2+ 2 146.0942 7.46
  147.0666 C9H9NO+ 1 147.0679 -8.51
  148.0744 C9H10NO+ 1 148.0757 -8.43
  149.1135 C5H15N3O2+ 1 149.1159 -16.19
  155.0609 C9H12Cl+ 1 155.0622 -8.09
  156.0799 C11H10N+ 2 156.0808 -5.49
  157.0871 C5H16ClNO2+ 2 157.0864 4.71
  160.0744 C10H10NO+ 1 160.0757 -8.19
  160.1107 C5H19ClNO2+ 2 160.1099 5.29
  161.0828 C10H11NO+ 1 161.0835 -4.73
  162.0904 C10H12NO+ 1 162.0913 -5.57
  162.1246 C5H21ClNO2+ 2 162.1255 -5.71
  166.0397 C12H6O+ 2 166.0413 -9.45
  168.0385 C6H6N3O3+ 2 168.0404 -11.4
  170.0955 C12H12N+ 2 170.0964 -5.61
  172.1111 C12H14N+ 2 172.1121 -5.55
  174.0909 C11H12NO+ 1 174.0913 -2.66
  174.1277 C12H16N+ 2 174.1277 -0.06
  175.1328 C6H22ClNO2+ 2 175.1334 -3.17
  176.1424 C12H18N+ 2 176.1434 -5.58
  177.1466 C7H19N3O2+ 2 177.1472 -3.3
  178.0406 C13H6O+ 2 178.0413 -4
  180.038 C7H6N3O3+ 1 180.0404 -13.15
  182.0375 C9H9ClNO+ 2 182.0367 4.38
  184.0518 C12H8O2+ 2 184.0519 -0.41
  184.1102 C7H19ClNO2+ 2 184.1099 1.48
  185.0546 C4H12ClN3O3+ 2 185.0562 -8.6
  188.106 C12H14NO+ 1 188.107 -5.47
  194.0722 C14H10O+ 2 194.0726 -1.94
  196.0497 C13H8O2+ 2 196.0519 -10.92
  202.1212 C13H16NO+ 1 202.1226 -7.11
  212.0826 C14H12O2+ 2 212.0832 -2.93
  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
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  115.0537 8312 203
  116.0605 1164 28
  117.0568 5088 124
  117.069 6464 158
  118.0646 10924 267
  119.0845 3600 88
  120.0798 9580 234
  121.0635 328 8
  121.0839 1152 28
  128.0488 524 12
  128.0615 1208 29
  129.0688 1936 47
  134.0953 40808 999
  135.0792 888 21
  135.0987 3944 96
  136.1113 1324 32
  139.03 356 8
  141.027 372 9
  141.0683 744 18
  142.0638 1384 33
  142.075 404 9
  146.059 3520 86
  146.0953 32752 801
  147.0666 2764 67
  148.0744 1840 45
  149.1135 496 12
  155.0609 432 10
  156.0799 1108 27
  157.0871 1584 38
  160.0744 1404 34
  160.1107 20892 511
  161.0828 464 11
  162.0904 3120 76
  162.1246 772 18
  166.0397 1408 34
  168.0385 512 12
  170.0955 392 9
  172.1111 320 7
  174.0909 672 16
  174.1277 1544 37
  175.1328 316 7
  176.1424 23664 579
  177.1466 3672 89
  178.0406 716 17
  180.038 456 11
  182.0375 380 9
  184.0518 6820 166
  184.1102 384 9
  185.0546 976 23
  188.106 1036 25
  194.0722 1184 28
  196.0497 372 9
  202.1212 1424 34
  212.0826 828 20
  252.1148 1008 24
  253.1177 184 5
  254.112 420 10
//