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MassBank Record: KO001886

Thymine; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001886
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 125
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9100000000-1e96fdb2525aace8b29d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  35.000 113861.5 3
  45.200 504951.0 14
  45.900 272277.5 8
  53.200 6668323.5 187
  59.200 12950508.0 362
  60.200 752476.0 21
  61.200 3232676.5 90
  63.400 282178.5 8
  64.600 14851.5 1
  70.900 905941.5 25
  75.000 35717857.5 999
  77.200 118812.0 3
  78.600 193069.5 5
  80.000 1965348.5 55
  80.800 183168.5 5
  86.700 24752.5 1
  89.000 6980205.0 195
  92.400 599010.5 17
  93.200 1247526.0 35
  95.200 54455.5 2
  107.200 2579210.5 72
  125.100 6717828.5 188
//

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