ACCESSION: MSBNK-HBM4EU-HB002865
RECORD_TITLE: Imidacloprid-OH (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, with evidences on substitutes (Level 3b)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Imidacloprid_OH_30eV.txt

CH$NAME: Imidacloprid-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₉H₁₀ClN₅O₃
CH$EXACT_MASS: 271.0473
CH$SMILES: C(*)1C(*)N(C(=N[N+](=O)[O-])N1)C(*)C2=C(*)N=C(C(*)=C(*)2)Cl *=[OH (n=1) & H (n=5)]
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$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 8.06 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$FOCUSED_ION: PRECURSOR_M/Z 272.0551
MS$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$SPLASH: splash10-004m-0910000000-5ee4d945172c246ed7c3
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  57.0702 5179.2 8
  58.0654 11760.7 18
  59.0368 14353.7 22
  60.0446 3336.6 5
  69.045 3793.8 6
  69.0699 4800.4 7
  72.0556 8711.8 13
  78.0338 5829.1 9
  80.0495 27635.6 42
  81.0698 10661.7 16
  85.0396 20076.8 30
  90.0339 10571.6 16
  92.0493 4785.4 7
  95.0855 3639.3 6
  96.0444 3844.6 6
  100.0505 73219.4 111
  102.0914 7621.2 12
  107.0603 16126.9 24
  108.0444 41919.6 63
  109.0524 4647 7
  114.0107 4210.2 6
  118.0525 11546.4 17
  119.0604 18967.6 29
  120.0556 6301.6 10
  125.0713 3902.7 6
  126.0105 231144.8 349
  126.0549 20133.7 30
  127.0184 63881.2 97
  128.0262 39470.8 60
  132.0681 11557.4 17
  133.0634 24945.4 38
  134.0666 6098 9
  134.0713 67368 102
  135.0555 5316 8
  139.0182 3541.3 5
  140.0139 5171.4 8
  140.0191 2857.9 4
  140.0262 3794.9 6
  141.0214 140564.2 212
  142.0051 3193.6 5
  142.0293 26706.5 40
  144.0154 7227.9 11
  144.0211 151148.7 228
  144.0556 23167.8 35
  145.0635 71214.1 108
  146.0713 512913.7 775
  147.0665 185873.7 281
  148.0505 11523.1 17
  148.0744 12153.6 18
  149.0234 4221 6
  149.0704 3756.7 6
  150.0662 3786.8 6
  151.0503 9070.7 14
  153.0214 72395.8 109
  155.0374 3956 6
  157.0637 3546.2 5
  161.0822 236573.8 358
  162.09 75117.6 114
  164.0824 3146.1 5
  165.0214 8701.3 13
  165.0532 4932.3 7
  166.0165 21125 32
  167.0244 4490 7
  167.0372 26944.2 41
  168.0325 26185.2 40
  169.0163 68341.6 103
  171.0664 4161.2 6
  172.0744 16617.3 25
  173.0586 4740.8 7
  173.0822 92588.5 140
  174.0662 366759.8 554
  180.0323 9183.8 14
  181.0275 14296.3 22
  183.0433 147329.7 223
  189.0771 7999.9 12
  190.0849 80657.7 122
  191.0927 476102.1 720
  197.0589 10154.2 15
  207.0432 66389.1 100
  208.0273 16580 25
  209.0588 20958.1 32
  210.0429 13577.4 21
  225.0537 660950 999
  228.0535 9191.6 14
//