ACCESSION: KO004126
RECORD_TITLE: Theobromine; 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 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$LINK: KEGG C07480
CH$LINK: NIKKAJI J3.874A
CH$LINK: PUBCHEM SID:9683
CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9026132

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 50 V

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

PK$SPLASH: splash10-014i-9100000000-3802e577174b5a4acced
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  42.200 39604.0 111
  55.800 24752.5 69
  66.300 29703.0 83
  66.900 356436.0 999
  67.800 59406.0 167
  69.100 198020.0 555
  72.700 24752.5 69
  83.400 19802.0 56
  84.900 19802.0 56
  94.900 44554.5 125
  122.200 59406.0 167
  123.100 39604.0 111
//