MassBank Record: MSBNK-Keio_Univ-KO004100

Thymine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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ACCESSION: MSBNK-Keio_Univ-KO004100
RECORD_TITLE: Thymine; LC-ESI-QQ; MS2; CE:40 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

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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

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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 40 V

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

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PK$SPLASH: splash10-001i-9000000000-f69c5d963b845f8b3cfb
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  67.200 24752.5 217
  80.800 113861.5 999
//