ACCESSION: MSBNK-Eawag-EA294912
RECORD_TITLE: Lenacil; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2949

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$EXACT_MASS: 234.1368
CH$SMILES: O=C1\C3=C(/NC(=O)N1C2CCCCC2)CCC3
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$LINK: KEGG C11200
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 235.1446
MS$FOCUSED_ION: PRECURSOR_M/Z 235.1441
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0udi-0900000000-b053439a4e309a7f1042
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.3
  65.0386 C5H5+ 1 65.0386 -0.1
  80.0495 C5H6N+ 1 80.0495 0.55
  82.0652 C5H8N+ 1 82.0651 0.3
  83.0855 C6H11+ 1 83.0855 0.04
  108.0444 C6H6NO+ 1 108.0444 0.37
  109.076 C6H9N2+ 1 109.076 -0.41
  110.0601 C6H8NO+ 1 110.06 0.27
  125.0709 C6H9N2O+ 1 125.0709 -0.31
  135.0553 C7H7N2O+ 1 135.0553 0.38
  136.0393 C7H6NO2+ 1 136.0393 0.04
  151.05 C7H7N2O2+ 1 151.0502 -1.02
  153.0658 C7H9N2O2+ 1 153.0659 -0.61
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0542 180129.2 8
  65.0386 25134.3 1
  80.0495 80553 3
  82.0652 1254801.9 56
  83.0855 246922.9 11
  108.0444 50758.8 2
  109.076 188684.9 8
  110.0601 2066355.4 92
  125.0709 33881.6 1
  135.0553 2719455.5 121
  136.0393 4654865.1 207
  151.05 28122.9 1
  153.0658 22384517.7 999
//