ACCESSION: MSBNK-HBM4EU-HB002908
RECORD_TITLE: Picolinafen-OH (TENTATIVE); 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: Tentative structure, with evidences on substitutes (Level 3b)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Picolinafen_OH_55eV.txt

CH$NAME: Picolinafen-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₉H₁₂F₄N₂O₃
CH$EXACT_MASS: 392.0775
CH$SMILES: C(*)1=C(*)C(=C(*)C(=C(*)1)OC2=C(*)C(*)=C(*)C(=N2)C(=O)NC3=CC=C(C(*)=C(*)3)F)C(F)(F)F *=[OH (n=1) & H (n=8)]
CH$IUPAC: N/A

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 15.65 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$FOCUSED_ION: PRECURSOR_M/Z 393.0853
MS$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$SPLASH: splash10-000j-1970000000-1f3af4367c5e9f8307d8
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0025 19814.9 30
  53.9978 4192.5 6
  57.0138 11958.7 18
  69.0448 30773.5 47
  73.0084 8272.7 13
  83.0291 53108.1 81
  91.0542 4789.8 7
  94.0288 8897.4 14
  101.0198 6266.1 10
  125.0197 4137.2 6
  133.0447 5567.5 8
  139.0302 13526.1 21
  141.0571 24575.5 37
  143.0304 8840.3 13
  145.026 508494.3 773
  163.0365 18529.4 28
  173.0322 137764 209
  181.0457 4435.1 7
  183.0417 96708.9 147
  188.0509 26413.5 40
  190.0462 165940.1 252
  191.0412 9604.6 15
  208.0577 4678.9 7
  210.0525 145294.6 221
  212.0328 5096.5 8
  218.0412 26832.1 41
  238.0473 657061 999
  256.0579 28258.4 43
  305.0724 4601.5 7
  375.0743 10807.3 16
//