ACCESSION: MSBNK-HBM4EU-HB002863
RECORD_TITLE: Imidacloprid-urea (PROBABLE); 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: Probable structure confirmed via library spectrum match (Level 2a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Imidacloprid_urea_30eV.txt

CH$NAME: Imidacloprid-urea
CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₉H₁₀ClN₃O
CH$EXACT_MASS: 211.0513
CH$SMILES: C1CN(C(=O)N1)CC2=CN=C(C=C2)Cl
CH$IUPAC: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
CH$LINK: CAS 120868-66-8
CH$LINK: COMPTOX DTXSID1037563
CH$LINK: INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:15390532

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 8.61 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$FOCUSED_ION: PRECURSOR_M/Z 212.0591
MS$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$SPLASH: splash10-004i-3900000000-1b62b73399cfeb4298a2
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  51.0234 4156.9 1
  53.0389 3723.7 1
  54.0341 3288.4 1
  56.0498 136674.2 42
  57.0449 9866 3
  63.0231 10611.6 3
  65.0387 164102.7 51
  67.0418 4510.5 1
  67.0543 16375 5
  68.0495 5092.1 2
  69.0448 16288.6 5
  70.0288 104561.3 32
  70.0525 4122.1 1
  71.0604 75250.3 23
  72.0443 3409.2 1
  72.0681 4925.5 2
  72.984 8379.7 3
  78.0338 18364.5 6
  79.0542 24071.1 7
  80.0368 5518.2 2
  80.0494 49881.5 15
  81.0335 19494.9 6
  81.0445 3408.5 1
  82.0287 4035.1 1
  82.065 13758.1 4
  84.0556 223131.9 69
  85.0396 44389.8 14
  90.0338 145556.9 45
  91.0416 27550 9
  92.0368 4118.2 1
  92.0494 351134.8 108
  93.0445 3885.3 1
  93.0573 274548.3 85
  94.0524 3150 1
  94.0651 11619.6 4
  95.049 6774.2 2
  95.0603 7786.3 2
  96.0443 105439.5 33
  96.0556 7912.4 2
  97.0634 8974.5 3
  98.0712 29744.1 9
  98.9996 71282.8 22
  99.0552 1065021.6 329
  101.0152 22762.9 7
  104.0495 16766.7 5
  105.0447 63170.9 19
  106.0525 10393.1 3
  106.0651 106042.5 33
  107.0603 145608.7 45
  108.0443 10338 3
  108.0681 14426.4 4
  109.0522 9174.8 3
  109.0634 5414.4 2
  110.0601 116662.1 36
  114.0105 364130.9 112
  115.0415 3517.9 1
  116.0493 7706.9 2
  117.0446 8237.3 3
  117.0573 5683.2 2
  118.0525 29918.4 9
  119.0478 25846.9 8
  119.0603 88545.8 27
  120.0556 47415 15
  120.0681 20047.5 6
  121.0398 4002.3 1
  121.076 18822.3 6
  122.0598 3194.5 1
  122.0713 12133.5 4
  123.0552 51302.1 16
  124.039 3944.9 1
  125.071 3267.1 1
  126.0105 1671498.7 516
  127.0183 202543.3 63
  128.0261 3236892 999
  131.0477 8863.3 3
  131.0604 57003.6 18
  132.0556 31951.9 10
  132.068 25156.5 8
  133.0524 6315.8 2
  133.0634 96672.4 30
  133.076 170562.2 53
  134.0477 4724.1 1
  134.0599 10845.2 3
  134.0712 74199 23
  134.0833 7275.4 2
  135.0551 15767.6 5
  135.0788 22433.3 7
  140.026 5173.1 2
  141.0212 29319.2 9
  142.0054 38233.2 12
  142.0293 27325.1 8
  144.0212 87336.2 27
  145.0509 11740.2 4
  146.0589 33075.9 10
  146.0712 150496.1 46
  146.9895 20470.4 6
  147.0665 264951.9 82
  147.079 15209.8 5
  148.0742 5617.1 2
  148.0868 108298.3 33
  149.0712 7355.5 2
  149.0822 3156.7 1
  151.0058 3411.3 1
  153.0211 5993.6 2
  154.0053 7356.6 2
  154.0293 6078.2 2
  156.0446 11018.6 3
  157.0635 14115.6 4
  158.0713 101067.4 31
  159.0554 4859 1
  159.0791 120462.9 37
  167.0371 10759 3
  168.0212 9101.5 3
  169.0162 40706.2 13
  169.0527 27666 9
  170.0374 10398.6 3
  176.0819 56891.6 18
  183.033 4604.9 1
  184.0281 8093 2
  194.0477 36796 11
  195.0313 38219.9 12
  196.0283 5594.2 2
  212.0595 367264.2 113
//