ACCESSION: MSBNK-Eawag-EA026811
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 268

CH$NAME: Metolachlor
CH$NAME: 2-chloranyl-N-(2-ethyl-6-methyl-phenyl)-N-(1-methoxypropan-2-yl)ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂ClNO₂
CH$EXACT_MASS: 283.1334
CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
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$LINK: KEGG C10953
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 306.1236
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-004i-0920000000-96fd4e3b74fb733d5cdf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 -0.02
  76.979 C2H2ClO+ 1 76.9789 1.31
  91.0541 C7H7+ 1 91.0542 -1.61
  108.0809 C7H10N+ 1 108.0808 0.78
  117.0699 C9H9+ 1 117.0699 0.28
  119.0854 C9H11+ 1 119.0855 -0.64
  120.0807 C8H10N+ 1 120.0808 -0.88
  131.0726 C9H9N+ 1 131.073 -2.45
  132.0806 C9H10N+ 1 132.0808 -1.03
  133.0887 C9H11N+ 1 133.0886 0.52
  134.0964 C9H12N+ 1 134.0964 -0.04
  135.0805 C6H14ClN+ 2 135.0809 -2.95
  143.0727 C10H9N+ 1 143.073 -1.82
  144.0804 C10H10N+ 1 144.0808 -2.47
  145.0887 C10H11N+ 1 145.0886 0.89
  146.0964 C10H12N+ 1 146.0964 -0.18
  147.1042 C10H13N+ 1 147.1043 -0.55
  148.112 C10H14N+ 1 148.1121 -0.85
  158.0964 C11H12N+ 1 158.0964 0.09
  159.1043 C11H13N+ 1 159.1043 0.5
  160.112 C11H14N+ 1 160.1121 -0.29
  162.0915 C10H12NO+ 1 162.0913 0.8
  174.1276 C12H16N+ 1 174.1277 -0.78
  176.1434 C12H18N+ 1 176.1434 0.19
  184.0523 C9H11ClNO+ 2 184.0524 -0.32
  188.1078 C12H14NO+ 1 188.107 4.09
  194.0732 C11H13ClN+ 2 194.0731 0.34
  212.0838 C11H15ClNO+ 2 212.0837 0.76
  252.1148 C14H19ClNO+ 1 252.115 -0.63
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  73.0648 17588.1 45
  76.979 4837.1 12
  91.0541 4046 10
  108.0809 3899.4 9
  117.0699 4921.8 12
  119.0854 9220.2 23
  120.0807 5619.7 14
  131.0726 4377 11
  132.0806 4633.7 11
  133.0887 18908.7 48
  134.0964 52200.6 133
  135.0805 2842.5 7
  143.0727 2907.1 7
  144.0804 4697.3 12
  145.0887 7339.1 18
  146.0964 35974.8 92
  147.1042 4705.3 12
  148.112 9965.2 25
  158.0964 17789.6 45
  159.1043 9892.4 25
  160.112 27671.6 70
  162.0915 6878.5 17
  174.1276 5206.3 13
  176.1434 389925 999
  184.0523 27599.3 70
  188.1078 2314.5 5
  194.0732 12510.9 32
  212.0838 18113.1 46
  252.1148 193201.2 494
//