ACCESSION: MSBNK-UFZ-UF404002
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4040

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$EXACT_MASS: 283.1339
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 25.526 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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 loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-001i-0900000000-087659c6e1c01b3d6a35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0647 C4H9O+ 1 73.0648 -1.08
  76.9788 C2H2ClO+ 1 76.9789 -0.67
  91.0542 C7H7+ 1 91.0542 -0.63
  105.0699 C8H9+ 1 105.0699 0.02
  108.0807 C7H10N+ 1 108.0808 -0.74
  109.0648 C7H9O+ 2 109.0648 -0.15
  117.0698 C9H9+ 1 117.0699 -0.28
  119.0855 C9H11+ 1 119.0855 -0.39
  120.0808 C8H10N+ 1 120.0808 -0.19
  132.0808 C9H10N+ 1 132.0808 0.1
  133.0886 C9H11N+ 1 133.0886 -0.38
  134.0964 C9H12N+ 1 134.0964 -0.29
  135.0805 C9H11O+ 2 135.0804 0.18
  143.073 C10H9N+ 1 143.073 0.16
  144.0807 C10H10N+ 1 144.0808 -0.41
  145.0886 C10H11N+ 1 145.0886 0.19
  146.0964 C10H12N+ 1 146.0964 -0.36
  147.1043 C10H13N+ 1 147.1043 0.43
  148.0756 C9H10NO+ 1 148.0757 -0.68
  148.112 C10H14N+ 1 148.1121 -0.32
  158.0964 C11H12N+ 1 158.0964 -0.13
  159.1043 C11H13N+ 1 159.1043 0.41
  160.1121 C11H14N+ 1 160.1121 -0.01
  162.0914 C10H12NO+ 1 162.0913 0.16
  174.128 C12H16N+ 1 174.1277 1.34
  176.1433 C12H18N+ 1 176.1434 -0.64
  184.0524 C9H11ClNO+ 2 184.0524 0.08
  188.1072 C12H14NO+ 1 188.107 0.9
  194.0731 C11H13ClN+ 2 194.0731 -0.25
  212.0837 C11H15ClNO+ 2 212.0837 0.07
  252.1151 C14H19ClNO+ 1 252.115 0.38
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  73.0647 53794.5 77
  76.9788 33263.6 48
  91.0542 239504.8 346
  105.0699 37392.9 54
  108.0807 158420.4 229
  109.0648 48260.5 69
  117.0698 157586.6 227
  119.0855 155589.1 225
  120.0808 162705.1 235
  132.0808 168495.3 243
  133.0886 458181 662
  134.0964 690691.3 999
  135.0805 20646.2 29
  143.073 74619.2 107
  144.0807 142167.2 205
  145.0886 112390.3 162
  146.0964 340951.7 493
  147.1043 44333 64
  148.0756 17975.6 25
  148.112 77278.4 111
  158.0964 146495.7 211
  159.1043 102250.7 147
  160.1121 310095.8 448
  162.0914 58989.7 85
  174.128 18233 26
  176.1433 648999.3 938
  184.0524 161818.5 234
  188.1072 17429.1 25
  194.0731 27140 39
  212.0837 22725.6 32
  252.1151 50974.8 73
//