ACCESSION: MSBNK-Eawag-EA026806
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-003r-0900000000-2ac11e61492b556d9119
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 -0.16
  76.9789 C2H2ClO+ 1 76.9789 -0.11
  91.0543 C7H7+ 1 91.0542 0.81
  93.0698 C7H9+ 1 93.0699 -0.93
  103.0545 C8H7+ 1 103.0542 3.04
  105.0695 C8H9+ 1 105.0699 -4.06
  107.0858 C8H11+ 1 107.0855 2.18
  108.0807 C7H10N+ 1 108.0808 -0.33
  109.0645 C7H9O+ 1 109.0648 -2.76
  117.0698 C9H9+ 1 117.0699 -0.4
  118.0653 C8H8N+ 1 118.0651 1.05
  119.0731 C8H9N+ 1 119.073 1.09
  119.0855 C9H11+ 1 119.0855 -0.06
  120.0807 C8H10N+ 1 120.0808 -0.55
  130.0648 C9H8N+ 1 130.0651 -2.73
  131.0728 C9H9N+ 1 131.073 -0.84
  132.0807 C9H10N+ 1 132.0808 -0.72
  133.0886 C9H11N+ 1 133.0886 0.29
  134.0964 C9H12N+ 1 134.0964 0.11
  135.0805 C6H14ClN+ 2 135.0809 -3.02
  136.1125 C9H14N+ 1 136.1121 3.04
  143.0727 C10H9N+ 1 143.073 -1.61
  144.0807 C10H10N+ 1 144.0808 -0.46
  145.0885 C10H11N+ 1 145.0886 -0.9
  146.0965 C10H12N+ 1 146.0964 0.3
  147.0674 C9H9NO+ 1 147.0679 -2.89
  147.1044 C10H13N+ 1 147.1043 0.74
  148.0755 C9H10NO+ 1 148.0757 -0.95
  148.112 C10H14N+ 1 148.1121 -0.85
  158.0966 C11H12N+ 1 158.0964 0.91
  159.1042 C11H13N+ 1 159.1043 -0.51
  160.112 C11H14N+ 1 160.1121 -0.35
  161.1203 C11H15N+ 1 161.1199 2.23
  162.0913 C10H12NO+ 1 162.0913 -0.25
  166.0417 C9H9ClN+ 2 166.0418 -0.38
  174.128 C12H16N+ 1 174.1277 1.34
  176.1434 C12H18N+ 1 176.1434 0.08
  184.0523 C9H11ClNO+ 2 184.0524 -0.42
  188.1078 C12H14NO+ 1 188.107 4.04
  194.0728 C11H13ClN+ 2 194.0731 -1.67
  202.1217 C13H16NO+ 1 202.1226 -4.65
  212.0832 C11H15ClNO+ 2 212.0837 -2.4
  252.1157 C14H19ClNO+ 1 252.115 2.78
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  73.0648 25190 98
  76.9789 8425.9 32
  91.0543 37390.1 145
  93.0698 3301.4 12
  103.0545 5444.3 21
  105.0695 4850.5 18
  107.0858 6013.7 23
  108.0807 22117.9 86
  109.0645 8437.7 32
  117.0698 29198.2 113
  118.0653 8074.5 31
  119.0731 18709.3 72
  119.0855 31947.7 124
  120.0807 31666.7 123
  130.0648 14259.1 55
  131.0728 16620.6 64
  132.0807 22383.5 87
  133.0886 82771.2 322
  134.0964 164664.1 640
  135.0805 5612.5 21
  136.1125 4793.9 18
  143.0727 15192.1 59
  144.0807 25930.7 100
  145.0885 25368.3 98
  146.0965 68163.6 265
  147.0674 3692.7 14
  147.1044 8784.3 34
  148.0755 5690.9 22
  148.112 21051.2 81
  158.0966 41729.4 162
  159.1042 23114 89
  160.112 63239.9 246
  161.1203 5253.2 20
  162.0913 12404.9 48
  166.0417 4769 18
  174.128 8073.6 31
  176.1434 256643.8 999
  184.0523 39265.7 152
  188.1078 4599.5 17
  194.0728 8924.6 34
  202.1217 3423.4 13
  212.0832 9219.8 35
  252.1157 36019.5 140
//