MassBank Record: KO004125

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Theobromine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO004125
RECORD_TITLE: Theobromine; 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 T027

CH$NAME: Theobromine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H8N4O2
CH$EXACT_MASS: 180.06473
CH$SMILES: O=C(N1)N(C)c(n2)c(n(C)c2)C(=O)1
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
CH$LINK: CAS 83-67-0
CH$LINK: CHEBI 28946
CH$LINK: COMPTOX DTXSID9026132
CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N
CH$LINK: KEGG C07480
CH$LINK: NIKKAJI J3.874A
CH$LINK: PUBCHEM SID:9683

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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-9400000000-c06ac99fd6e0c84d9653
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  43.2 79208.0 109.0
  44.9 49505.0 68.0
  56.0 49505.0 68.0
  67.3 727724.0 999.0
  69.1 316832.0 435.0
  71.0 39604.0 54.0
  72.7 64356.5 88.0
  74.1 19802.0 27.0
  77.0 39604.0 54.0
  80.7 49505.0 68.0
  83.0 178218.0 245.0
  94.0 59406.0 82.0
  95.2 39604.0 54.0
  96.0 64356.5 88.0
  96.7 19802.0 27.0
  98.6 54455.5 75.0
  107.5 44554.5 61.0
  108.3 252476.0 347.0
  109.9 128713.0 177.0
  122.2 247525.0 340.0
  122.9 64356.5 88.0
  134.7 103960.0 143.0
  137.5 34653.5 48.0
  148.0 44554.5 61.0
  163.1 74257.5 102.0
//