ACCESSION: MSBNK-HBM4EU-HB002890
RECORD_TITLE: Metolachlor-N-dealkylation (TENTATIVE); LC-ESI-QFT; MS2; CE: 30%; 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_N-dealkylation_30eV.txt

CH$NAME: Metolachlor-N-dealkylation
CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₁H₁₄ClNO
CH$EXACT_MASS: 211.0754
CH$SMILES: CCC1=CC=CC(=C1NC(=O)CCl)C
CH$IUPAC: InChI=1S/C11H14ClNO/c1-3-9-6-4-5-8(2)11(9)13-10(14)7-12/h4-6H,3,7H2,1-2H3,(H,13,14)
CH$LINK: CAS 32428-71-0
CH$LINK: COMPTOX DTXSID60186172
CH$LINK: INCHIKEY SMINYPCTNJDYGK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:670477

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters UPLC BEH C18 1.7 um 2.1 mm x 100 mm with pre-column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 15 min, 0/100 at 21 min, 100/0 at 22 min, 100/0 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.72 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1% ammonium carbonate 1M
AC$CHROMATOGRAPHY: SOLVENT B methanol with 1% ammonium carbonate 1M and 5% water

MS$FOCUSED_ION: PRECURSOR_M/Z 212.0832
MS$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$SPLASH: splash10-0a4i-2900000000-7ce9777de2b658012915
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  51.0234 5581 4
  53.0389 7829.5 5
  55.0546 10124.6 6
  57.0701 4721.2 3
  65.0388 20037.4 13
  67.0544 19406.2 12
  69.07 7685.6 5
  70.0651 3180.8 2
  75.9948 26912.2 17
  76.9789 169501.1 109
  77.0385 4361.7 3
  79.0542 44560.3 29
  80.0493 3987.1 3
  81.0699 69420.6 44
  91.0542 485199.7 311
  92.0495 5328.7 3
  92.0621 5254.1 3
  93.0573 294659.9 189
  93.0699 215890.1 138
  94.0413 18412.2 12
  94.0651 5410.4 3
  95.0491 15188.6 10
  95.0855 7954.9 5
  103.0542 49975.5 32
  104.0495 3117.6 2
  104.0621 20824.2 13
  105.0336 5875.9 4
  105.0448 5455.7 3
  105.0574 5220.3 3
  105.0699 83570.9 54
  106.0651 53429.2 34
  106.0777 5716.7 4
  107.0492 31728.5 20
  107.073 287889.8 184
  108.057 7146.9 5
  108.0808 1559922 999
  109.0648 498613.5 319
  109.1014 3475.7 2
  115.0542 15456.3 10
  116.0619 4987.5 3
  117.0574 10948.9 7
  117.0699 109727.7 70
  118.0651 25546.4 16
  119.0604 29493 19
  119.073 50332 32
  119.0856 207425.9 133
  120.0808 790509.2 506
  121.0649 8825.1 6
  121.0885 11483.1 7
  123.068 3084.9 2
  129.07 3634.7 2
  130.0652 82854.5 53
  131.0731 15005.1 10
  131.0856 11830.3 8
  132.0447 3859.1 2
  132.0807 7991 5
  133.0523 44395.7 28
  133.0887 19083.8 12
  134.0602 17841.6 11
  134.0964 17108.4 11
  135.1042 14488.8 9
  136.1121 88894.7 57
  137.0962 9245.3 6
  139.0309 17294.4 11
  141.0702 3768.5 2
  143.073 52890.1 34
  144.0809 52364.9 34
  145.0886 14875.1 10
  146.06 8526.5 5
  147.0679 50478.3 32
  148.0756 60624.5 39
  148.1121 43097.8 28
  157.0884 3082 2
  158.0964 56968.4 36
  159.1043 31502.8 20
  166.0418 93035.8 60
  167.0622 3126 2
  182.0372 3960.8 3
  183.0447 4400 3
  184.0524 285727.8 183
  194.0732 5912.8 4
//