ACCESSION: MSBNK-HBM4EU-HB002925
RECORD_TITLE: Terbutryn-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: Terbutryn_OH_30eV.txt

CH$NAME: Terbutryn-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₀H₁₉N₅OS
CH$EXACT_MASS: 257.13
CH$SMILES: C(*)C(*)NC1=NC(=NC(=N1)SC(*))NC(C)(C)C(*) *=[OH (n=1)& H (n=3)]
CH$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 12.99 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$FOCUSED_ION: PRECURSOR_M/Z 258.1378
MS$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$SPLASH: splash10-0bti-3900000000-fb6f64ddcb517254f4ab
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  55.0294 403050.1 46
  57.045 110225.1 13
  57.0702 579379.4 67
  58.0654 1336778.5 154
  68.0244 717496.5 82
  69.0084 859667.6 99
  71.0604 2234555.7 257
  71.9903 798713.1 92
  83.0604 1712317.6 197
  84.9855 629492.7 72
  85.0509 159145.4 18
  86.0349 4878173 560
  86.0587 72520.4 8
  89.0168 283506.5 33
  96.0556 2668443.9 307
  97.0397 1753135.9 201
  98.0587 220641.6 25
  99.0013 350630.7 40
  110.0461 234380.2 27
  111.0302 250399.7 29
  111.0539 237984.6 27
  111.0666 119842.8 14
  112.0507 97939.6 11
  112.0619 228513.1 26
  112.0746 151148.7 17
  113.0168 1655855.4 190
  113.0822 205189.9 24
  114.0121 2849074.2 327
  114.0662 4205905.3 483
  114.9961 99877.1 11
  117.0481 852806.6 98
  122.0587 191234.8 22
  124.0619 113220.9 13
  125.0821 158657.6 18
  127.0073 454773.1 52
  127.0491 82769.4 10
  128.0567 177386.7 20
  132.0225 363931 42
  138.0775 3087270.9 355
  139.0616 306988.8 35
  139.0853 2107413.6 242
  140.0931 219783.3 25
  141.023 2363115.2 271
  142.0434 1437633 165
  154.0723 194063.6 22
  155.0386 4176991.6 480
  156.0881 8695852 999
  157.0178 825056.4 95
  159.0212 79515.8 9
  166.1088 217336.3 25
  180.1245 254911.9 29
  184.0652 5048055.1 580
  185.0491 833973.1 96
  187.0523 3317311 381
  195.1479 89440.3 10
  202.076 346792.3 40
  243.115 265425.2 30
//