MassBank Record: MSBNK-Keio_Univ-KO001890
ACCESSION: MSBNK-Keio_Univ-KO001890
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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 125
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4l-9000000000-599b8dcd618a9b96df4b
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
30.900 29703.0 150
35.300 108911.0 549
42.200 158416.0 799
43.500 54455.5 275
45.400 29703.0 150
56.700 34653.5 175
59.300 198020.0 999
//