MassBank Record: MSBNK-Keio_Univ-KO001889
ACCESSION: MSBNK-Keio_Univ-KO001889
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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 125
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9000000000-0ee2bab9c37212ccf44e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
31.600 123762.5 136
42.300 267327.0 293
45.000 143564.5 157
45.800 103960.5 114
57.200 29703.0 33
59.200 910892.0 999
60.300 84158.5 92
61.000 188119.0 206
74.600 49505.0 54
89.100 9901.0 11
92.600 54455.5 60
//