MassBank Record: MSBNK-Keio_Univ-KO004098
ACCESSION: MSBNK-Keio_Univ-KO004098
RECORD_TITLE: Thymine; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 127
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0bwc-9600000000-b988fb9252c409b19c33
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
41.300 356436.0 999
55.300 202970.5 569
59.600 64356.5 180
62.900 24752.5 69
66.600 29703.0 83
68.800 49505.0 139
74.200 54455.5 153
81.300 292079.5 819
82.400 64356.5 180
83.900 24752.5 69
107.400 14851.5 42
109.100 173267.5 486
110.300 341584.5 957
127.300 306931.0 860
//