ACCESSION: EA026807
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  73.0647 1 C4H9O+ 73.0648 -1.52
  76.9791 1 C2H2ClO+ 76.9789 2.87
  79.0545 1 C6H7+ 79.0542 2.95
  91.0543 1 C7H7+ 91.0542 0.81
  93.0573 1 C6H7N+ 93.0573 -0.01
  93.07 1 C7H9+ 93.0699 1.54
  103.0541 1 C8H7+ 103.0542 -1.33
  104.0624 1 C8H8+ 104.0621 3.44
  105.0699 1 C8H9+ 105.0699 -0.25
  106.0654 1 C7H8N+ 106.0651 2.68
  107.0732 1 C7H9N+ 107.073 2.05
  107.086 1 C8H11+ 107.0855 4.42
  108.0808 1 C7H10N+ 108.0808 0.22
  109.0649 1 C7H9O+ 109.0648 0.63
  115.0542 1 C9H7+ 115.0542 -0.14
  117.07 1 C9H9+ 117.0699 0.8
  118.0653 1 C8H8N+ 118.0651 1.73
  119.073 1 C8H9N+ 119.073 0.41
  119.0856 1 C9H11+ 119.0855 0.28
  120.0809 1 C8H10N+ 120.0808 1.28
  130.0652 1 C9H8N+ 130.0651 0.88
  131.073 1 C9H9N+ 131.073 0.53
  132.0808 1 C9H10N+ 132.0808 -0.04
  133.0887 1 C9H11N+ 133.0886 0.37
  134.0965 1 C9H12N+ 134.0964 0.48
  136.1119 1 C9H14N+ 136.1121 -1
  143.073 1 C10H9N+ 143.073 0.27
  144.0809 1 C10H10N+ 144.0808 0.72
  145.0887 1 C10H11N+ 145.0886 0.55
  146.0965 1 C10H12N+ 146.0964 0.64
  147.1042 1 C10H13N+ 147.1043 -0.14
  148.1119 1 C10H14N+ 148.1121 -1.52
  158.0964 1 C11H12N+ 158.0964 -0.35
  159.1042 1 C11H13N+ 159.1043 -0.26
  160.1122 1 C11H14N+ 160.1121 0.78
  162.0917 1 C10H12NO+ 162.0913 2.47
  176.1435 1 C12H18N+ 176.1434 0.48
  184.0526 1 C9H11ClNO+ 184.0524 1.1
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  73.0647 10685.7 109
  76.9791 4912.8 50
  79.0545 7583 77
  91.0543 70359.8 722
  93.0573 5201.4 53
  93.07 10837 111
  103.0541 8376.1 85
  104.0624 4683.2 48
  105.0699 8783.8 90
  106.0654 4568.1 46
  107.0732 6595.8 67
  107.086 4322.3 44
  108.0808 37950.7 389
  109.0649 10377.1 106
  115.0542 15659.4 160
  117.07 37896.6 388
  118.0653 16415.6 168
  119.073 33158.8 340
  119.0856 23638.9 242
  120.0809 32411.4 332
  130.0652 13984.5 143
  131.073 29566.5 303
  132.0808 42184.2 432
  133.0887 92217.4 946
  134.0965 97331.1 999
  136.1119 4450.9 45
  143.073 23761.4 243
  144.0809 33867.7 347
  145.0887 29240.8 300
  146.0965 65651.3 673
  147.1042 5059.9 51
  148.1119 12642 129
  158.0964 23476.4 240
  159.1042 15619.3 160
  160.1122 43713.2 448
  162.0917 7983.5 81
  176.1435 47066.1 483
  184.0526 12973.7 133
