ACCESSION: EA026813
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  73.0648 1 C4H9O+ 73.0648 0.26
  76.9789 1 C2H2ClO+ 76.9789 0.28
  79.0542 1 C6H7+ 79.0542 0.04
  91.0542 1 C7H7+ 91.0542 0.04
  93.0573 1 C6H7N+ 93.0573 -0.33
  93.0699 1 C7H9+ 93.0699 -0.18
  103.0542 1 C8H7+ 103.0542 -0.36
  104.0621 1 C8H8+ 104.0621 0.46
  105.0698 1 C8H9+ 105.0699 -1.11
  106.065 1 C7H8N+ 106.0651 -0.81
  107.0731 1 C7H9N+ 107.073 1.21
  107.0856 1 C8H11+ 107.0855 0.96
  108.0807 1 C7H10N+ 108.0808 -0.24
  109.0649 1 C7H9O+ 109.0648 0.63
  115.0543 1 C9H7+ 115.0542 0.72
  117.0699 1 C9H9+ 117.0699 -0.23
  118.0651 1 C8H8N+ 118.0651 0.12
  119.0729 1 C8H9N+ 119.073 -0.17
  119.0855 1 C9H11+ 119.0855 -0.48
  120.0808 1 C8H10N+ 120.0808 -0.13
  130.065 1 C9H8N+ 130.0651 -0.81
  131.073 1 C9H9N+ 131.073 0.07
  132.0808 1 C9H10N+ 132.0808 0.11
  133.0886 1 C9H11N+ 133.0886 -0.08
  134.0964 1 C9H12N+ 134.0964 -0.27
  136.1122 1 C9H14N+ 136.1121 0.77
  143.0729 1 C10H9N+ 143.073 -0.14
  144.0808 1 C10H10N+ 144.0808 0.45
  145.0886 1 C10H11N+ 145.0886 0.27
  146.0602 1 C9H8NO+ 146.06 0.82
  146.0964 1 C10H12N+ 146.0964 -0.11
  147.068 1 C9H9NO+ 147.0679 1.12
  147.1041 1 C10H13N+ 147.1043 -0.75
  148.1121 1 C10H14N+ 148.1121 0.16
  158.0965 1 C11H12N+ 158.0964 0.15
  159.1043 1 C11H13N+ 159.1043 0.12
  160.1121 1 C11H14N+ 160.1121 0.09
  161.1197 1 C11H15N+ 161.1199 -1.06
  162.0912 1 C10H12NO+ 162.0913 -0.74
  166.0425 1 C9H9ClN+ 166.0418 3.89
  176.1434 1 C12H18N+ 176.1434 0.31
  184.0522 1 C9H11ClNO+ 184.0524 -0.7
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  73.0648 4108.7 83
  76.9789 2660.8 53
  79.0542 3779.1 76
  91.0542 39572.5 800
  93.0573 2306.4 46
  93.0699 6059 122
  103.0542 5371.5 108
  104.0621 4784.7 96
  105.0698 3175.2 64
  106.065 2836 57
  107.0731 3153.3 63
  107.0856 1863.9 37
  108.0807 17636.8 356
  109.0649 3981.6 80
  115.0543 3716.2 75
  117.0699 17607.5 355
  118.0651 7762.8 156
  119.0729 17940 362
  119.0855 10827.1 218
  120.0808 16447.4 332
  130.065 5991.7 121
  131.073 14454.9 292
  132.0808 20606.7 416
  133.0886 39144.5 791
  134.0964 49415.6 999
  136.1122 1581.4 31
  143.0729 7048.7 142
  144.0808 17152.9 346
  145.0886 12056.8 243
  146.0602 2441.9 49
  146.0964 33476.8 676
  147.068 2452.1 49
  147.1041 2751.1 55
  148.1121 4459.5 90
  158.0965 10114 204
  159.1043 7965 161
  160.1121 23354.3 472
  161.1197 1994.8 40
  162.0912 3257.7 65
  166.0425 1250.4 25
  176.1434 21191.4 428
  184.0522 7788.8 157
