ACCESSION: MSBNK-Athens_Univ-AU355606
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; CE: Ramp 21.0-31.5 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 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=CC=CC(C)=C1N(C(C)COC)C(=O)CCl
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 63150-68-5
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.0-31.5 eV
AC$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 10.399 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$FOCUSED_ION: BASE_PEAK 284.1417
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udi-0590000000-25f2f418b950e31993ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0644 C4H9O+ 2 73.0648 -5.03
  76.9785 C2H2ClO+ 1 76.9789 -5.27
  91.0537 C7H7+ 2 91.0542 -5.97
  119.0858 C9H11+ 2 119.0855 2.7
  120.0813 C8H10N+ 2 120.0808 3.98
  131.0731 C9H9N+ 2 131.073 1.23
  132.0808 C9H10N+ 2 132.0808 0.55
  133.0889 C9H11N+ 2 133.0886 2.28
  134.0969 C9H12N+ 2 134.0964 3.22
  135.1008 C8[13]CH12N+ 1 135.1003 3.65
  143.0729 C10H9N+ 2 143.073 -0.04
  144.0806 C10H10N+ 2 144.0808 -1.46
  145.0886 C10H11N+ 2 145.0886 -0.04
  146.0969 C10H12N+ 2 146.0964 3.17
  147.1027 C9[13]CH12N+ 1 147.1003 16.26
  148.1119 C10H14N+ 2 148.1121 -1.09
  158.0964 C11H12N+ 2 158.0964 -0.06
  159.1037 C11H13N+ 2 159.1043 -3.27
  160.1122 C11H14N+ 2 160.1121 0.72
  162.0915 C10H12NO+ 1 162.0913 1.2
  174.1273 C12H16N+ 2 174.1277 -2.63
  176.1437 C12H18N+ 2 176.1434 1.67
  177.147 C11[13]CH18N+ 1 177.1473 -1.58
  184.0525 C9H11ClNO+ 2 184.0524 0.58
  186.0498 C9H11[37]ClNO+ 1 186.05 -1.05
  194.0733 C11H13ClN+ 2 194.0731 1.04
  212.084 C11H15ClNO+ 2 212.0837 1.43
  214.0804 C11H15[37]ClNO+ 1 214.0813 -4.04
  252.1156 C14H19ClNO+ 1 252.115 2.63
  253.1186 C13[13]CH19ClNO+ 1 253.1189 -1.2
  254.1126 C14H19[37]ClNO+ 1 254.1126 0.02
  255.1154 C14H20ClO2+ 1 255.1146 3.06
  284.1413 C15H23ClNO2+ 1 284.1412 0.46
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  73.0644 84460 82
  76.9785 15056 14
  91.0537 7300 7
  119.0858 12080 11
  120.0813 10356 10
  131.0731 5728 5
  132.0808 8884 8
  133.0889 21536 20
  134.0969 63956 62
  135.1008 5596 5
  143.0729 5496 5
  144.0806 8064 7
  145.0886 8644 8
  146.0969 36724 35
  147.1027 6528 6
  148.1119 11252 10
  158.0964 22108 21
  159.1037 9480 9
  160.1122 31852 30
  162.0915 6396 6
  174.1273 6784 6
  176.1437 559204 543
  177.147 65172 63
  184.0525 26648 25
  186.0498 6700 6
  194.0733 15216 14
  212.084 34576 33
  214.0804 9200 8
  252.1156 1028108 999
  253.1186 201736 196
  254.1126 349992 340
  255.1154 27008 26
  284.1413 7536 7
//