ACCESSION: MSBNK-HBM4EU-HB002889
RECORD_TITLE: Metazachlor-OH-deschloro (PROBABLE); LC-ESI-QFT; MS2; CE: 55%; 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: Probable structure confirmed via library spectrum match (Level 2a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Metazachlor_OH-deschloro_55eV.txt

CH$NAME: Metazachlor-OH-deschloro
CH$NAME: N-(2,6-dimethylphenyl)-2-hydroxy-N-[(1H-pyrazol-1-yl)methyl]acetamide
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₄H₁₇N₃O₂
CH$EXACT_MASS: 259.1314
CH$SMILES: CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CO
CH$IUPAC: InChI=1S/C14H17N3O2/c1-11-5-3-6-12(2)14(11)17(13(19)9-18)10-16-8-4-7-15-16/h3-8,18H,9-10H2,1-2H3
CH$LINK: INCHIKEY IQUFNHHHOOCCDU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:53434808

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 11.14 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$FOCUSED_ION: PRECURSOR_M/Z 260.1392
MS$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$SPLASH: splash10-0a6r-4900000000-1b70eb8cfe26163b0cee
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  50.0155 4053.1 5
  51.0233 8562.5 10
  53.039 48501.3 56
  55.0182 3907.3 5
  65.0387 16649.9 19
  67.0544 4941 6
  69.0448 4273.8 5
  71.0491 2770.4 3
  77.0386 42895.2 50
  79.0542 433127.3 502
  81.0335 5199.3 6
  88.0894 2571.6 3
  91.0542 226103.1 262
  93.0699 7266.8 8
  95.0492 128497.5 149
  102.0464 3629.7 4
  103.0542 270131.4 313
  105.0448 68506.2 79
  105.0699 861578 999
  106.0652 4411.6 5
  106.0777 64607.8 75
  107.0856 33823.7 39
  109.0647 8819.7 10
  117.0572 20497.9 24
  118.0652 69299.9 80
  119.0606 5232.7 6
  119.073 57774 67
  123.0804 15225.1 18
  132.081 16185.6 19
  133.0761 7561.1 9
  134.0965 346647.3 402
//