ACCESSION: EA026811
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  73.0648 1 C4H9O+ 73.0648 -0.02
  76.979 1 C2H2ClO+ 76.9789 1.31
  91.0541 1 C7H7+ 91.0542 -1.61
  108.0809 1 C7H10N+ 108.0808 0.78
  117.0699 1 C9H9+ 117.0699 0.28
  119.0854 1 C9H11+ 119.0855 -0.64
  120.0807 1 C8H10N+ 120.0808 -0.88
  131.0726 1 C9H9N+ 131.073 -2.45
  132.0806 1 C9H10N+ 132.0808 -1.03
  133.0887 1 C9H11N+ 133.0886 0.52
  134.0964 1 C9H12N+ 134.0964 -0.04
  135.0805 1 C6H14ClN+ 135.0809 -2.95
  143.0727 1 C10H9N+ 143.073 -1.82
  144.0804 1 C10H10N+ 144.0808 -2.47
  145.0887 1 C10H11N+ 145.0886 0.89
  146.0964 1 C10H12N+ 146.0964 -0.18
  147.1042 1 C10H13N+ 147.1043 -0.55
  148.112 1 C10H14N+ 148.1121 -0.85
  158.0964 1 C11H12N+ 158.0964 0.09
  159.1043 1 C11H13N+ 159.1043 0.5
  160.112 1 C11H14N+ 160.1121 -0.29
  162.0915 1 C10H12NO+ 162.0913 0.8
  174.1276 1 C12H16N+ 174.1277 -0.78
  176.1434 1 C12H18N+ 176.1434 0.19
  184.0523 1 C9H11ClNO+ 184.0524 -0.32
  188.1078 1 C12H14NO+ 188.107 4.09
  194.0732 1 C11H13ClN+ 194.0731 0.34
  212.0838 1 C11H15ClNO+ 212.0837 0.76
  252.1148 1 C14H19ClNO+ 252.115 -0.63
PK$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
