ACCESSION: MSBNK-Keio_Univ-KO004099
RECORD_TITLE: Thymine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-01q9-9100000000-8c82d68e9ec8594b1fff
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.000 44554.5 195
  43.200 24752.5 109
  44.700 29703.0 130
  60.000 94059.5 413
  66.600 24752.5 109
  73.900 24752.5 109
  78.800 19802.0 87
  81.000 227723.0 999
  110.000 74257.5 326
  188.900 29703.0 130
  596.400 9901.0 43
//