ACCESSION: MSBNK-UFZ-WANA0274213166PH
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Metolachlor
CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H22ClNO2
CH$EXACT_MASS: 283.133906624
CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl
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
63150-68-5
CH$LINK: CHEBI
83645
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.806 min
MS$FOCUSED_ION: BASE_PEAK 284.1419
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37990268
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0059-0900000000-6cf2050cf693405c58e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0646 C4H9O+ 1 73.0648 -3.24
76.9787 C2H2ClO+ 1 76.9789 -1.8
91.0541 C7H7+ 1 91.0542 -1.57
93.07 C7H9+ 1 93.0699 0.82
108.0807 C7H10N+ 1 108.0808 -0.69
109.0645 C7H9O+ 1 109.0648 -2.74
117.0696 C9H9+ 1 117.0699 -2.67
119.0728 C8H9N+ 1 119.073 -1.52
119.0853 C9H11+ 1 119.0855 -1.87
120.0807 C8H10N+ 1 120.0808 -0.62
130.0652 C9H8N+ 1 130.0651 0.76
131.0726 C9H9N+ 1 131.073 -2.85
131.0853 C10H11+ 1 131.0855 -1.59
132.0806 C9H10N+ 1 132.0808 -1.09
133.0884 C9H11N+ 1 133.0886 -1.65
134.0962 C9H12N+ 1 134.0964 -1.75
135.0802 C9H11O+ 1 135.0804 -2.14
136.112 C9H14N+ 1 136.1121 -0.38
143.0729 C10H9N+ 1 143.073 -0.63
144.0805 C10H10N+ 1 144.0808 -1.58
145.0884 C10H11N+ 1 145.0886 -1.47
146.0962 C10H12N+ 1 146.0964 -1.25
147.1043 C10H13N+ 1 147.1043 0.32
148.1118 C10H14N+ 1 148.1121 -2.06
158.0961 C11H12N+ 1 158.0964 -1.82
159.1042 C11H13N+ 1 159.1043 -0.08
160.1118 C11H14N+ 1 160.1121 -1.8
162.091 C10H12NO+ 1 162.0913 -1.81
166.0418 C12H6O+ 2 166.0413 2.91
174.1272 C12H16N+ 1 174.1277 -2.75
176.1431 C12H18N+ 1 176.1434 -1.33
184.052 C12H8O2+ 2 184.0519 0.81
188.1073 C12H14NO+ 1 188.107 1.6
194.0728 C14H10O+ 2 194.0726 0.93
212.0834 C11H15ClNO+ 2 212.0837 -1.15
252.1147 C14H19ClNO+ 1 252.115 -1.14
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
73.0646 67447.5 99
76.9787 34598.8 51
91.0541 34395.9 50
93.07 6741.6 9
108.0807 21146.1 31
109.0645 18008.5 26
117.0696 21047.2 31
119.0728 10703.9 15
119.0853 46155.3 68
120.0807 27681.3 40
130.0652 8977.9 13
131.0726 16329.9 24
131.0853 6762.5 9
132.0806 19035.1 28
133.0884 85976.6 126
134.0962 217032.4 320
135.0802 7402.8 10
136.112 8682 12
143.0729 14772.6 21
144.0805 26357.5 38
145.0884 29226.3 43
146.0962 89449.7 132
147.1043 12026.9 17
148.1118 27961.8 41
158.0961 51355.5 75
159.1042 27427.2 40
160.1118 102329.8 151
162.091 16086.9 23
166.0418 8979.2 13
174.1272 13270.2 19
176.1431 676501.7 999
184.052 71457.8 105
188.1073 6585.1 9
194.0728 24348.3 35
212.0834 26502.2 39
252.1147 126254.8 186
//
