ACCESSION: MSBNK-Eawag-EA026813
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-001i-1900000000-2de05502bb8534243324
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0648 C4H9O+ 1 73.0648 0.26
76.9789 C2H2ClO+ 1 76.9789 0.28
79.0542 C6H7+ 1 79.0542 0.04
91.0542 C7H7+ 1 91.0542 0.04
93.0573 C6H7N+ 1 93.0573 -0.33
93.0699 C7H9+ 1 93.0699 -0.18
103.0542 C8H7+ 1 103.0542 -0.36
104.0621 C8H8+ 1 104.0621 0.46
105.0698 C8H9+ 1 105.0699 -1.11
106.065 C7H8N+ 1 106.0651 -0.81
107.0731 C7H9N+ 1 107.073 1.21
107.0856 C8H11+ 1 107.0855 0.96
108.0807 C7H10N+ 1 108.0808 -0.24
109.0649 C7H9O+ 2 109.0648 0.63
115.0543 C9H7+ 1 115.0542 0.72
117.0699 C9H9+ 1 117.0699 -0.23
118.0651 C8H8N+ 1 118.0651 0.12
119.0729 C8H9N+ 1 119.073 -0.17
119.0855 C9H11+ 1 119.0855 -0.48
120.0808 C8H10N+ 1 120.0808 -0.13
130.065 C9H8N+ 1 130.0651 -0.81
131.073 C9H9N+ 1 131.073 0.07
132.0808 C9H10N+ 1 132.0808 0.11
133.0886 C9H11N+ 1 133.0886 -0.08
134.0964 C9H12N+ 1 134.0964 -0.27
136.1122 C9H14N+ 1 136.1121 0.77
143.0729 C10H9N+ 1 143.073 -0.14
144.0808 C10H10N+ 1 144.0808 0.45
145.0886 C10H11N+ 1 145.0886 0.27
146.0602 C9H8NO+ 1 146.06 0.82
146.0964 C10H12N+ 1 146.0964 -0.11
147.068 C9H9NO+ 1 147.0679 1.12
147.1041 C10H13N+ 1 147.1043 -0.75
148.1121 C10H14N+ 1 148.1121 0.16
158.0965 C11H12N+ 1 158.0964 0.15
159.1043 C11H13N+ 1 159.1043 0.12
160.1121 C11H14N+ 1 160.1121 0.09
161.1197 C11H15N+ 1 161.1199 -1.06
162.0912 C10H12NO+ 1 162.0913 -0.74
166.0425 C9H9ClN+ 1 166.0418 3.89
176.1434 C12H18N+ 1 176.1434 0.31
184.0522 C9H11ClNO+ 2 184.0524 -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
//
