ACCESSION: MSBNK-UFZ-WANA027425AF82PH
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-001i-1900000000-09f716c6b86cb140ed16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0645 C4H9O+ 1 73.0648 -3.76
76.9786 C2H2ClO+ 1 76.9789 -2.99
79.054 C6H7+ 1 79.0542 -3.06
91.054 C7H7+ 1 91.0542 -2.16
93.0698 C7H9+ 1 93.0699 -0.57
103.0539 C8H7+ 1 103.0542 -2.74
104.0619 C8H8+ 1 104.0621 -1.76
105.0699 C8H9+ 1 105.0699 0.28
107.0852 C8H11+ 1 107.0855 -3
108.0806 C7H10N+ 1 108.0808 -1.75
109.0644 C7H9O+ 1 109.0648 -3.16
115.054 C9H7+ 1 115.0542 -1.66
117.057 C8H7N+ 1 117.0573 -2.19
117.0696 C9H9+ 1 117.0699 -2.02
118.0649 C8H8N+ 1 118.0651 -1.92
119.0728 C8H9N+ 1 119.073 -1.39
119.0853 C9H11+ 1 119.0855 -1.67
120.0805 C8H10N+ 1 120.0808 -2.02
130.0647 C9H8N+ 1 130.0651 -2.99
131.0728 C9H9N+ 1 131.073 -1.34
132.0806 C9H10N+ 1 132.0808 -1.21
133.0884 C9H11N+ 1 133.0886 -1.77
134.0962 C9H12N+ 1 134.0964 -1.75
135.0803 C9H11O+ 2 135.0804 -1.13
136.1119 C9H14N+ 1 136.1121 -1.27
143.0727 C10H9N+ 1 143.073 -1.48
144.0805 C10H10N+ 1 144.0808 -2
145.0882 C10H11N+ 1 145.0886 -2.73
146.0962 C10H12N+ 1 146.0964 -1.77
147.1039 C10H13N+ 1 147.1043 -2.48
148.112 C10H14N+ 1 148.1121 -0.82
158.0962 C11H12N+ 1 158.0964 -1.53
159.1041 C11H13N+ 1 159.1043 -1.04
160.1118 C11H14N+ 1 160.1121 -1.89
162.0909 C10H12NO+ 1 162.0913 -2.94
166.0408 C12H6O+ 1 166.0413 -2.88
176.1431 C12H18N+ 1 176.1434 -1.59
184.0521 C12H8O2+ 2 184.0519 1.06
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
73.0645 25509.7 242
76.9786 16470.5 156
79.054 7678.3 72
91.054 61713.7 586
93.0698 10372.2 98
103.0539 11171.6 106
104.0619 6884.9 65
105.0699 11130.2 105
107.0852 5700.6 54
108.0806 38598.8 366
109.0644 10294.3 97
115.054 10900.9 103
117.057 3644.2 34
117.0696 38945.8 370
118.0649 15201.8 144
119.0728 42518.4 404
119.0853 26889.5 255
120.0805 37763.9 359
130.0647 10853 103
131.0728 25451.5 241
132.0806 35699.1 339
133.0884 97824.4 929
134.0962 105083.3 999
135.0803 3026.8 28
136.1119 3323 31
143.0727 15456.5 146
144.0805 33514.4 318
145.0882 24968.8 237
146.0962 64612.9 614
147.1039 7390 70
148.112 11016.6 104
158.0962 25978.9 246
159.1041 15204.3 144
160.1118 50463.2 479
162.0909 7791.1 74
166.0408 2543.7 24
176.1431 64561.1 613
184.0521 17904.3 170
//
