ACCESSION: MSBNK-Eawag-EA026805
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0fb9-0920000000-7e6c4e86b08f388ab496
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0649 C4H9O+ 1 73.0648 0.8
76.9788 C2H2ClO+ 1 76.9789 -0.63
91.0544 C7H7+ 1 91.0542 1.9
108.0807 C7H10N+ 1 108.0808 -0.79
109.065 C7H9O+ 2 109.0648 2.28
117.0695 C9H9+ 1 117.0699 -2.88
118.0654 C8H8N+ 1 118.0651 2.49
119.0857 C9H11+ 1 119.0855 1.71
120.0806 C8H10N+ 1 120.0808 -1.3
130.0651 C9H8N+ 1 130.0651 -0.5
131.0729 C9H9N+ 1 131.073 -0.39
132.0809 C9H10N+ 1 132.0808 0.64
133.0887 C9H11N+ 1 133.0886 0.67
134.0965 C9H12N+ 1 134.0964 0.55
135.0815 C6H14ClN+ 1 135.0809 4.38
136.1123 C9H14N+ 1 136.1121 1.57
144.0811 C10H10N+ 1 144.0808 1.97
145.0889 C10H11N+ 1 145.0886 1.72
146.0965 C10H12N+ 1 146.0964 0.23
148.0756 C9H10NO+ 1 148.0757 -0.48
148.1122 C10H14N+ 1 148.1121 1.18
158.0964 C11H12N+ 1 158.0964 -0.1
159.1042 C11H13N+ 1 159.1043 -0.19
160.1121 C11H14N+ 1 160.1121 0.28
162.0915 C10H12NO+ 1 162.0913 0.68
174.1279 C12H16N+ 1 174.1277 0.88
176.1436 C12H18N+ 1 176.1434 1.16
184.0525 C9H11ClNO+ 2 184.0524 0.5
194.073 C11H13ClN+ 2 194.0731 -0.64
212.0838 C11H15ClNO+ 2 212.0837 0.62
252.1149 C14H19ClNO+ 1 252.115 -0.43
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
73.0649 37503.4 54
76.9788 8547.8 12
91.0544 10273.3 15
108.0807 6948.2 10
109.065 3866.3 5
117.0695 7470.6 10
118.0654 4138.1 6
119.0857 18079.4 26
120.0806 11356.2 16
130.0651 7135.7 10
131.0729 7655.6 11
132.0809 9824.1 14
133.0887 33480.1 48
134.0965 111671.8 163
135.0815 5527.1 8
136.1123 4534.9 6
144.0811 8349.3 12
145.0889 13587.5 19
146.0965 60734.6 88
148.0756 5195.5 7
148.1122 16105.5 23
158.0964 40376.6 59
159.1042 17596.7 25
160.1121 64301.6 93
162.0915 12749.5 18
174.1279 10951.6 16
176.1436 683500.6 999
184.0525 53303.2 77
194.073 22335.2 32
212.0838 38579.6 56
252.1149 355084.9 518
//
