ACCESSION: MSBNK-HBM4EU-HB002917
RECORD_TITLE: Terbutryn-OH-desaturated (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-desaturated_30eV.txt

CH$NAME: Terbutryn-OH-desaturated
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₀H₁₇N₅OS
CH$EXACT_MASS: 255.1145
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 13.03 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$FOCUSED_ION: PRECURSOR_M/Z 256.1223
MS$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$SPLASH: splash10-0ikl-7910000000-8488cd0df13b02ffa4af
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  55.0294 123453.7 45
  56.0498 715872.9 263
  57.045 368793.1 136
  57.0702 516916 190
  58.9952 194371.7 71
  61.0108 164139.1 60
  68.0244 214822.2 79
  69.0084 134429.4 49
  69.0448 1101527.3 405
  70.0288 197426.5 73
  70.0399 130842.4 48
  74.0059 151323.9 56
  81.0448 120008 44
  81.0699 90424.8 33
  82.0399 141484.9 52
  83.0492 59285 22
  84.9854 88753.9 33
  85.0396 1271893.6 467
  85.0508 195172.8 72
  86.0059 803800.1 295
  86.0349 1177540.5 433
  86.0712 112454.3 41
  88.0392 65891.7 24
  89.0168 323270.6 119
  90.0372 82268.1 30
  91.0324 1510887.6 555
  93.0698 93683.7 34
  94.04 124180 46
  95.024 158647.9 58
  95.0854 54948.6 20
  97.0508 290831 107
  98.0713 1036770.5 381
  99.0664 147999.2 54
  102.012 54126.6 20
  105.0335 123056 45
  105.0701 58359.2 21
  109.051 389438.2 143
  109.0648 94523.6 35
  110.0349 1375643.8 506
  111.0012 338283.5 124
  111.0301 437793.2 161
  112.0506 2718250 999
  114.0121 211015.8 78
  114.9959 64873.5 24
  115.0324 183126.6 67
  116.0277 345470.5 127
  123.0665 327606.2 120
  124.0616 114307.8 42
  125.0696 98433.3 36
  127.0613 208709.1 77
  128.0278 60565.6 22
  130.0434 66983.1 25
  131.0389 58515.2 22
  136.0619 759411.1 279
  137.0698 199931.6 73
  138.0773 88642.7 33
  140.0277 970760.5 357
  141.0228 94582.9 35
  143.0387 72129 27
  152.0568 842894 310
  153.0228 252458.6 93
  154.0724 1221263.5 449
  157.0177 458674.8 169
  158.0384 200810.4 74
  167.0259 58634.8 22
  168.01 74525.2 27
  168.0342 75462.4 28
  171.0573 375939.4 138
  182.0496 828965.7 305
  183.0336 87864.4 32
  184.0288 168209.1 62
  185.0365 557059.1 205
  200.0601 2698670.4 992
//