ACCESSION: MSBNK-Keio_Univ-KO004097
RECORD_TITLE: Thymine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T015

CH$NAME: Thymine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₆N₂O₂
CH$EXACT_MASS: 126.04293
CH$SMILES: CC(=C1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
CH$LINK: CAS 65-71-4
CH$LINK: CHEBI 17821
CH$LINK: CHEMPDB TDR
CH$LINK: KEGG C00178
CH$LINK: NIKKAJI J2.357D
CH$LINK: PUBCHEM SID:3478
CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4052342

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 127
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-056r-8900000000-5284437492240f2b8a17
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.000 435644.0 60
  53.800 24752.5 3
  55.100 2188121.0 303
  58.500 24752.5 3
  59.200 1554457.0 215
  60.300 237624.0 33
  63.000 202970.5 28
  72.800 2435646.0 338
  73.900 89109.0 12
  77.000 653466.0 91
  78.300 49505.0 7
  81.000 69307.0 10
  90.900 331683.5 46
  95.100 118812.0 16
  109.100 554456.0 77
  110.100 1103961.5 153
  127.000 7207928.0 999
  145.400 29703.0 4
  384.300 34653.5 5
//