ACCESSION: EA026805
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; 60%; R=7500; [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 7500
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$ANNOTATION: m/z num {formula mass error(ppm)}
  73.0649 1 C4H9O+ 73.0648 0.8
  76.9788 1 C2H2ClO+ 76.9789 -0.63
  91.0544 1 C7H7+ 91.0542 1.9
  108.0807 1 C7H10N+ 108.0808 -0.79
  109.065 1 C7H9O+ 109.0648 2.28
  117.0695 1 C9H9+ 117.0699 -2.88
  118.0654 1 C8H8N+ 118.0651 2.49
  119.0857 1 C9H11+ 119.0855 1.71
  120.0806 1 C8H10N+ 120.0808 -1.3
  130.0651 1 C9H8N+ 130.0651 -0.5
  131.0729 1 C9H9N+ 131.073 -0.39
  132.0809 1 C9H10N+ 132.0808 0.64
  133.0887 1 C9H11N+ 133.0886 0.67
  134.0965 1 C9H12N+ 134.0964 0.55
  135.0815 1 C6H14ClN+ 135.0809 4.38
  136.1123 1 C9H14N+ 136.1121 1.57
  144.0811 1 C10H10N+ 144.0808 1.97
  145.0889 1 C10H11N+ 145.0886 1.72
  146.0965 1 C10H12N+ 146.0964 0.23
  148.0756 1 C9H10NO+ 148.0757 -0.48
  148.1122 1 C10H14N+ 148.1121 1.18
  158.0964 1 C11H12N+ 158.0964 -0.1
  159.1042 1 C11H13N+ 159.1043 -0.19
  160.1121 1 C11H14N+ 160.1121 0.28
  162.0915 1 C10H12NO+ 162.0913 0.68
  174.1279 1 C12H16N+ 174.1277 0.88
  176.1436 1 C12H18N+ 176.1434 1.16
  184.0525 1 C9H11ClNO+ 184.0524 0.5
  194.073 1 C11H13ClN+ 194.0731 -0.64
  212.0838 1 C11H15ClNO+ 212.0837 0.62
  252.1149 1 C14H19ClNO+ 252.115 -0.43
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  73.0649 37503.4 54
  76.9788 8547.8 12
  91.0544 10273.3 15
  108.0807 6948.2 10
  109.065 3866.3 5
  117.0695 7470.6 10
  118.0654 4138.1 6
  119.0857 18079.4 26
  120.0806 11356.2 16
  130.0651 7135.7 10
  131.0729 7655.6 11
  132.0809 9824.1 14
  133.0887 33480.1 48
  134.0965 111671.8 163
  135.0815 5527.1 8
  136.1123 4534.9 6
  144.0811 8349.3 12
  145.0889 13587.5 19
  146.0965 60734.6 88
  148.0756 5195.5 7
  148.1122 16105.5 23
  158.0964 40376.6 59
  159.1042 17596.7 25
  160.1121 64301.6 93
  162.0915 12749.5 18
  174.1279 10951.6 16
  176.1436 683500.6 999
  184.0525 53303.2 77
  194.073 22335.2 32
  212.0838 38579.6 56
  252.1149 355084.9 518
