ACCESSION: MSBNK-Eawag-EA026812
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-003r-0900000000-bd99a47ee0dec0affecb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0648 C4H9O+ 1 73.0648 -0.02
76.9789 C2H2ClO+ 1 76.9789 0.15
91.0543 C7H7+ 1 91.0542 0.37
93.0696 C7H9+ 1 93.0699 -2.87
105.0701 C8H9+ 1 105.0699 1.93
107.0857 C8H11+ 1 107.0855 1.15
108.0807 C7H10N+ 1 108.0808 -0.24
109.0648 C7H9O+ 2 109.0648 0.45
117.0699 C9H9+ 1 117.0699 0.54
118.0651 C8H8N+ 1 118.0651 -0.3
119.073 C8H9N+ 1 119.073 0.41
119.0855 C9H11+ 1 119.0855 -0.06
120.0808 C8H10N+ 1 120.0808 0.12
130.065 C9H8N+ 1 130.0651 -1.2
131.073 C9H9N+ 1 131.073 0.22
132.0807 C9H10N+ 1 132.0808 -0.5
133.0886 C9H11N+ 1 133.0886 0.22
134.0964 C9H12N+ 1 134.0964 0.11
136.1125 C9H14N+ 1 136.1121 3.48
143.073 C10H9N+ 1 143.073 0.41
144.0809 C10H10N+ 1 144.0808 0.86
145.0888 C10H11N+ 1 145.0886 1.03
146.0595 C9H8NO+ 1 146.06 -3.9
146.0964 C10H12N+ 1 146.0964 0.03
147.1043 C10H13N+ 1 147.1043 0.13
148.1121 C10H14N+ 1 148.1121 -0.04
158.0964 C11H12N+ 1 158.0964 -0.04
159.1043 C11H13N+ 1 159.1043 0.25
160.1121 C11H14N+ 1 160.1121 0.15
162.0913 C10H12NO+ 1 162.0913 -0.43
174.1276 C12H16N+ 1 174.1277 -1.01
176.1434 C12H18N+ 1 176.1434 0.19
184.0524 C9H11ClNO+ 2 184.0524 0.28
194.0737 C11H13ClN+ 1 194.0731 2.97
202.1236 C13H16NO+ 1 202.1226 4.94
212.0834 C11H15ClNO+ 2 212.0837 -1.12
252.1151 C14H19ClNO+ 1 252.115 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
//
