ACCESSION: MSBNK-Eawag-EA026807
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 90%; 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 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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-001i-1900000000-1cb6a6724359b6bec95a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0647 C4H9O+ 1 73.0648 -1.52
76.9791 C2H2ClO+ 1 76.9789 2.87
79.0545 C6H7+ 1 79.0542 2.95
91.0543 C7H7+ 1 91.0542 0.81
93.0573 C6H7N+ 1 93.0573 -0.01
93.07 C7H9+ 1 93.0699 1.54
103.0541 C8H7+ 1 103.0542 -1.33
104.0624 C8H8+ 1 104.0621 3.44
105.0699 C8H9+ 1 105.0699 -0.25
106.0654 C7H8N+ 1 106.0651 2.68
107.0732 C7H9N+ 1 107.073 2.05
107.086 C8H11+ 1 107.0855 4.42
108.0808 C7H10N+ 1 108.0808 0.22
109.0649 C7H9O+ 2 109.0648 0.63
115.0542 C9H7+ 1 115.0542 -0.14
117.07 C9H9+ 1 117.0699 0.8
118.0653 C8H8N+ 1 118.0651 1.73
119.073 C8H9N+ 1 119.073 0.41
119.0856 C9H11+ 1 119.0855 0.28
120.0809 C8H10N+ 1 120.0808 1.28
130.0652 C9H8N+ 1 130.0651 0.88
131.073 C9H9N+ 1 131.073 0.53
132.0808 C9H10N+ 1 132.0808 -0.04
133.0887 C9H11N+ 1 133.0886 0.37
134.0965 C9H12N+ 1 134.0964 0.48
136.1119 C9H14N+ 1 136.1121 -1
143.073 C10H9N+ 1 143.073 0.27
144.0809 C10H10N+ 1 144.0808 0.72
145.0887 C10H11N+ 1 145.0886 0.55
146.0965 C10H12N+ 1 146.0964 0.64
147.1042 C10H13N+ 1 147.1043 -0.14
148.1119 C10H14N+ 1 148.1121 -1.52
158.0964 C11H12N+ 1 158.0964 -0.35
159.1042 C11H13N+ 1 159.1043 -0.26
160.1122 C11H14N+ 1 160.1121 0.78
162.0917 C10H12NO+ 1 162.0913 2.47
176.1435 C12H18N+ 1 176.1434 0.48
184.0526 C9H11ClNO+ 2 184.0524 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
//
