ACCESSION: MSBNK-HBM4EU-HB002893
RECORD_TITLE: Metolachlor-desaturated (TENTATIVE); LC-ESI-QFT; MS2; CE: 42%; R=70000; [M+H]+
DATE: 2021.02.23
AUTHORS: Carolin Huber, Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2021 Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
PUBLICATION: Huber C, Mueller E, Schulze T, Brack W, Krauss M, Improving the Screening Analysis of Pesticide Metabolites in Human Biomonitoring by Combining High-Throughput In Vitro Incubation and Automated LC–HRMS Data Processing, Analytical Chemistry, https://doi.org/10.1021/acs.analchem.1c00972
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: COMMENT: CONFIDENCE: Tentative structure, isomers possible (Level 3a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Metolachlor_desaturated_42eV.txt

CH$NAME: Metolachlor-desaturated
CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(3-methoxyprop-1-en-2-yl)acetamide
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₅H₂₀ClNO₂
CH$EXACT_MASS: 281.1171
CH$SMILES: CCC1=CC=CC(=C1N(C(=C)COC)C(=O)CCl)C
CH$IUPAC: InChI=1S/C15H20ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8H,3,5,9-10H2,1-2,4H3
CH$LINK: INCHIKEY QBOAJIBUBBAGOB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:118303447

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 42% (nominal) with stepped collision energies 30% and 55%
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME Phenomenex Synergi Polar-RP 2.5 um 100 mm x 3 mm with pre-column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/0/0 at 0 min, 5/0/0 at 2 min, 5/95/0at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.29 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1mM ammoniumfloride
AC$CHROMATOGRAPHY: SOLVENT B methanol
AC$CHROMATOGRAPHY: SOLVENT C acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 282.1249
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Peaks removed that cannot be explained by GenForm and Molecular Formula (5 ppm)
MS$DATA_PROCESSING: WHOLE mzR

PK$SPLASH: splash10-0kgk-2980000000-cb23616ae4e019f5155d
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  67.0544 136255 16
  73.0648 5128184.9 602
  76.9787 407646.3 48
  79.0542 63271.3 7
  81.0697 115849.9 14
  91.0544 158968 19
  95.0854 113153.2 13
  105.0698 87456.9 10
  118.065 108512.8 13
  119.0853 67463.9 8
  120.0807 90118.7 11
  130.0652 175334.9 21
  131.073 1420046.8 167
  131.0833 129967.6 15
  132.081 833358.3 98
  133.0882 161246.9 19
  134.0963 691961 81
  135.0801 78766.2 9
  135.104 121836.9 14
  144.0807 836292.3 98
  145.0886 2408725.4 283
  146.0964 6637773.6 780
  156.0804 330558.2 39
  157.0889 416085.8 49
  157.1006 113396.5 13
  158.0966 728428.6 86
  159.1042 1057625.7 124
  160.0763 75464 9
  160.1121 1403867 165
  162.1276 1165976 137
  172.1121 1028405.1 121
  173.1178 82937.5 10
  174.092 133001.1 16
  174.1277 3180456.7 374
  176.1443 326173.9 38
  186.1286 168810.3 20
  188.107 106065.4 12
  190.1223 451076.6 53
  192.0573 529040 62
  193.0625 104073.1 12
  200.1069 154012.8 18
  205.1457 531043.3 62
  206.1539 8506738 999
  210.0685 536258 63
  222.104 359859.7 42
  238.0993 131692 15
  250.0991 6549295.1 769
  251.1026 808363.8 95
  252.0925 517167.1 61
  252.1199 383843.6 45
  266.0946 216562.8 25
  282.1252 5835018.3 685
//