MassBank Record: MSBNK-Keio_Univ-KO001888
ACCESSION: MSBNK-Keio_Univ-KO001888
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 125
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9000000000-fbf8dadffeee1dead341
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
31.300 178218.0 45
35.200 267327.0 67
41.900 430693.5 108
45.300 326733.0 82
45.900 153465.5 38
51.700 19802.0 5
57.100 173267.5 43
59.200 3985152.5 999
60.100 391089.5 98
61.000 727723.5 182
70.800 39604.0 10
74.900 509901.5 128
79.200 34653.5 9
80.600 24752.5 6
89.300 316832.0 79
93.200 138614.0 35
97.400 39604.0 10
100.700 24752.5 6
//