MassBank Record: MSBNK-Keio_Univ-KO004099
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
//