ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C07480
CH$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 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.
  43.200 79208.0 109
  44.900 49505.0 68
  56.000 49505.0 68
  67.300 727723.5 999
  69.100 316832.0 435
  71.000 39604.0 54
  72.700 64356.5 88
  74.100 19802.0 27
  77.000 39604.0 54
  80.700 49505.0 68
  83.000 178218.0 245
  94.000 59406.0 82
  95.200 39604.0 54
  96.000 64356.5 88
  96.700 19802.0 27
  98.600 54455.5 75
  107.500 44554.5 61
  108.300 252475.5 347
  109.900 128713.0 177
  122.200 247525.0 340
  122.900 64356.5 88
  134.700 103960.5 143
  137.500 34653.5 48
  148.000 44554.5 61
  163.100 74257.5 102
//