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MassBank Record: KO001887

Thymine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001887
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 125
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a6r-9000000000-34edf89b8a99493ed897
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  31.200 153465.5 16
  35.200 445545.0 46
  42.100 396040.0 41
  45.000 544555.0 56
  45.900 277228.0 29
  47.100 84158.5 9
  53.200 331683.5 34
  57.400 217822.0 22
  59.200 9707930.5 999
  60.100 826733.5 85
  61.300 2346537.0 241
  71.200 64356.5 7
  75.300 8415850.0 866
  79.900 207921.0 21
  81.300 282178.5 29
  87.400 19802.0 2
  89.000 3039607.0 313
  92.900 306931.0 32
  97.300 44554.5 5
  101.500 138614.0 14
  115.800 49505.0 5
  124.800 450495.5 46
//

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