ACCESSION: MSBNK-UFZ-WANA0274237762PH
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-003r-1900000000-bb6cbe1c133d8f15b2fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0646 C4H9O+ 1 73.0648 -3.24
  76.9786 C2H2ClO+ 1 76.9789 -3.18
  79.0543 C6H7+ 1 79.0542 0.8
  91.054 C7H7+ 1 91.0542 -2.33
  93.0698 C7H9+ 1 93.0699 -0.41
  103.054 C8H7+ 1 103.0542 -2.67
  104.0618 C8H8+ 1 104.0621 -2.42
  105.0699 C8H9+ 1 105.0699 0.14
  107.0852 C8H11+ 1 107.0855 -2.65
  108.0806 C7H10N+ 1 108.0808 -1.61
  109.0647 C7H9O+ 1 109.0648 -1.2
  115.054 C9H7+ 1 115.0542 -1.79
  117.0567 C8H7N+ 1 117.0573 -4.87
  117.0696 C9H9+ 1 117.0699 -1.96
  118.0648 C8H8N+ 1 118.0651 -2.56
  119.0728 C8H9N+ 1 119.073 -1.46
  119.0854 C9H11+ 1 119.0855 -1.23
  120.0805 C8H10N+ 1 120.0808 -1.96
  130.0649 C9H8N+ 1 130.0651 -1.82
  131.0726 C9H9N+ 1 131.073 -2.62
  131.0852 C10H11+ 1 131.0855 -2.17
  132.0807 C9H10N+ 1 132.0808 -0.75
  133.0884 C9H11N+ 1 133.0886 -1.65
  134.0962 C9H12N+ 1 134.0964 -1.75
  135.0805 C9H11O+ 2 135.0804 0.12
  143.0726 C10H9N+ 1 143.073 -2.76
  144.0805 C10H10N+ 1 144.0808 -2
  145.0884 C10H11N+ 1 145.0886 -1.15
  146.0962 C10H12N+ 1 146.0964 -1.56
  147.1041 C10H13N+ 1 147.1043 -1.34
  148.1119 C10H14N+ 1 148.1121 -1.23
  158.0961 C11H12N+ 1 158.0964 -1.82
  159.1039 C11H13N+ 1 159.1043 -2
  160.1118 C11H14N+ 1 160.1121 -1.7
  162.0909 C10H12NO+ 1 162.0913 -2.47
  166.041 C12H6O+ 1 166.0413 -2.14
  174.1281 C12H16N+ 1 174.1277 2.25
  176.1431 C12H18N+ 1 176.1434 -1.41
  184.052 C12H8O2+ 2 184.0519 0.9
  188.1065 C12H14NO+ 1 188.107 -2.7
  194.0723 C14H10O+ 2 194.0726 -1.75
  252.1145 C14H19ClNO+ 1 252.115 -1.68
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  73.0646 50292.2 182
  76.9786 31655.1 114
  79.0543 7549.5 27
  91.054 56750.2 205
  93.0698 9693.2 35
  103.054 8618.1 31
  104.0618 3974.3 14
  105.0699 5710.3 20
  107.0852 6936.9 25
  108.0806 36063.3 130
  109.0647 11420.4 41
  115.054 5959.9 21
  117.0567 5881.8 21
  117.0696 40440.8 146
  118.0648 7997.1 28
  119.0728 29738.4 107
  119.0854 42856.4 155
  120.0805 38566.6 139
  130.0649 10072.8 36
  131.0726 21585.3 78
  131.0852 6339.1 22
  132.0807 31182 112
  133.0884 110097.9 398
  134.0962 194028.4 702
  135.0805 6687.5 24
  143.0726 15918 57
  144.0805 27604.3 99
  145.0884 28326.3 102
  146.0962 97153.9 351
  147.1041 13205.2 47
  148.1119 24047 87
  158.0961 43533.8 157
  159.1039 25952.6 94
  160.1118 86150.9 312
  162.0909 13739.8 49
  166.041 5697 20
  174.1281 4919.8 17
  176.1431 275778.2 999
  184.052 50507 182
  188.1065 5029.1 18
  194.0723 7677.2 27
  252.1145 17482.2 63
//