MassBank Record: KO004101

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Thymine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: KO004101
RECORD_TITLE: Thymine; LC-ESI-QQ; MS2; CE:50 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: COMPTOX DTXSID4052342
CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N
CH$LINK: KEGG C00178
CH$LINK: NIKKAJI J2.357D
CH$LINK: PUBCHEM SID:3478

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 50 V

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

PK$SPLASH: splash10-0a4i-0900000000-3a9af2cf67d3f113fa7f
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  155.7 14851.5 999.0
//