ACCESSION: MSBNK-HBM4EU-HB002915
RECORD_TITLE: Terbuthylazine-deschloro (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: Terbuthylazine_deschloro_30eV.txt

CH$NAME: Terbuthylazine-deschloro
CH$NAME: 4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-ol
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₉H₁₇N₅O
CH$EXACT_MASS: 211.1424
CH$SMILES: CCNC1=NC(=NC(=N1)O)NC(C)(C)C
CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
CH$LINK: CAS 66753-07-9
CH$LINK: COMPTOX DTXSID20216888
CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:135495928

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 9.75 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$FOCUSED_ION: PRECURSOR_M/Z 212.1502
MS$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$SPLASH: splash10-06rj-9400000000-e5b73897f79a5f24a47c
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  55.0182 5830 73
  55.0545 5512.6 69
  57.0701 10030.6 126
  67.0544 4255.8 54
  69.0084 39579 498
  69.0336 3761.9 47
  70.0652 3102.9 39
  71.0492 4002.8 50
  71.0604 12553.7 158
  79.0541 2950.4 37
  81.0698 3564.8 45
  83.0855 3404.8 43
  85.0508 2560 32
  86.0349 79335 999
  91.0543 4168 52
  93.07 3865 49
  96.0555 3499.7 44
  97.0397 41446.7 522
  97.0648 9084.9 114
  114.0662 50419.1 635
  128.0566 5063.6 64
  156.088 59369.2 748
//