ACCESSION: EA026812
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  73.0648 1 C4H9O+ 73.0648 -0.02
  76.9789 1 C2H2ClO+ 76.9789 0.15
  91.0543 1 C7H7+ 91.0542 0.37
  93.0696 1 C7H9+ 93.0699 -2.87
  105.0701 1 C8H9+ 105.0699 1.93
  107.0857 1 C8H11+ 107.0855 1.15
  108.0807 1 C7H10N+ 108.0808 -0.24
  109.0648 1 C7H9O+ 109.0648 0.45
  117.0699 1 C9H9+ 117.0699 0.54
  118.0651 1 C8H8N+ 118.0651 -0.3
  119.073 1 C8H9N+ 119.073 0.41
  119.0855 1 C9H11+ 119.0855 -0.06
  120.0808 1 C8H10N+ 120.0808 0.12
  130.065 1 C9H8N+ 130.0651 -1.2
  131.073 1 C9H9N+ 131.073 0.22
  132.0807 1 C9H10N+ 132.0808 -0.5
  133.0886 1 C9H11N+ 133.0886 0.22
  134.0964 1 C9H12N+ 134.0964 0.11
  136.1125 1 C9H14N+ 136.1121 3.48
  143.073 1 C10H9N+ 143.073 0.41
  144.0809 1 C10H10N+ 144.0808 0.86
  145.0888 1 C10H11N+ 145.0886 1.03
  146.0595 1 C9H8NO+ 146.06 -3.9
  146.0964 1 C10H12N+ 146.0964 0.03
  147.1043 1 C10H13N+ 147.1043 0.13
  148.1121 1 C10H14N+ 148.1121 -0.04
  158.0964 1 C11H12N+ 158.0964 -0.04
  159.1043 1 C11H13N+ 159.1043 0.25
  160.1121 1 C11H14N+ 160.1121 0.15
  162.0913 1 C10H12NO+ 162.0913 -0.43
  174.1276 1 C12H16N+ 174.1277 -1.01
  176.1434 1 C12H18N+ 176.1434 0.19
  184.0524 1 C9H11ClNO+ 184.0524 0.28
  194.0737 1 C11H13ClN+ 194.0731 2.97
  202.1236 1 C13H16NO+ 202.1226 4.94
  212.0834 1 C11H15ClNO+ 212.0837 -1.12
  252.1151 1 C14H19ClNO+ 252.115 0.48
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  73.0648 13590.1 96
  76.9789 3294.4 23
  91.0543 17610.7 125
  93.0696 4072 29
  105.0701 3199 22
  107.0857 2339.4 16
  108.0807 13998 99
  109.0648 4406.2 31
  117.0699 14201.1 101
  118.0651 5010.8 35
  119.073 10977.3 78
  119.0855 14100.2 100
  120.0808 14051.3 100
  130.065 5533.5 39
  131.073 8384.5 59
  132.0807 13506 96
  133.0886 44359.4 316
  134.0964 85887.9 612
  136.1125 2337.3 16
  143.073 6635.7 47
  144.0809 14214.1 101
  145.0888 11562.5 82
  146.0595 2514.9 17
  146.0964 41349.2 294
  147.1043 7414.6 52
  148.1121 9675.9 68
  158.0964 19441.7 138
  159.1043 12951.1 92
  160.1121 37160.4 264
  162.0913 8417.2 59
  174.1276 2705 19
  176.1434 140167.5 999
  184.0524 26226.5 186
  194.0737 4050.2 28
  202.1236 2400.8 17
  212.0834 2601 18
  252.1151 22059.4 157
