ACCESSION: MSBNK-UFZ-WANA034825AF82PH
RECORD_TITLE: Lenacil; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Lenacil
CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈N₂O₂
CH$EXACT_MASS: 234.136827816
CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1
CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
CH$LINK: CAS 2164-08-1
CH$LINK: CHEBI 6407
CH$LINK: KEGG C11200
CH$LINK: PUBCHEM CID:16559
CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15699
CH$LINK: COMPTOX DTXSID9042093

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.072 min

MS$FOCUSED_ION: BASE_PEAK 278.1061
MS$FOCUSED_ION: PRECURSOR_M/Z 235.1441
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4436803.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0udr-1900000000-c0c7cf633c432c5ce6c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.91
  65.0386 C5H5+ 1 65.0386 0.73
  67.0416 C4H5N+ 1 67.0417 -0.84
  80.0497 C5H6N+ 1 80.0495 3.04
  82.0654 C5H8N+ 1 82.0651 3.36
  83.0858 C6H11+ 1 83.0855 3.02
  108.0448 C6H6NO+ 1 108.0444 3.41
  109.0762 C6H9N2+ 1 109.076 1.78
  110.0604 C6H8NO+ 1 110.06 3.69
  135.0557 C7H7N2O+ 1 135.0553 3.21
  136.0398 C7H6NO2+ 1 136.0393 3.34
  153.0664 C7H9N2O2+ 1 153.0659 3.39
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0542 10785.4 63
  65.0386 1652.2 9
  67.0416 1316.6 7
  80.0497 4537.1 26
  82.0654 39241.8 229
  83.0858 3776.5 22
  108.0448 1392.3 8
  109.0762 3303 19
  110.0604 44065.5 257
  135.0557 49078 287
  136.0398 86288.6 504
  153.0664 170795 999
//