ACCESSION: MSBNK-Keio_Univ-KO004122
RECORD_TITLE: Theobromine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-1900000000-599d34de0bc963388dc0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  61.200 59406.0 8
  62.600 128713.0 18
  68.700 89109.0 12
  73.000 173267.5 24
  76.800 49505.0 7
  80.800 29703.0 4
  82.800 34653.5 5
  89.200 1108912.0 151
  90.000 84158.5 11
  91.000 143564.5 20
  101.300 34653.5 5
  101.800 49505.0 7
  105.300 84158.5 11
  107.000 99010.0 13
  113.300 103960.5 14
  114.900 19802.0 3
  117.000 44554.5 6
  119.000 39604.0 5
  120.900 1143565.5 156
  123.300 297030.0 40
  124.900 19802.0 3
  127.100 103960.5 14
  131.200 138614.0 19
  132.100 133663.5 18
  134.800 29703.0 4
  136.800 29703.0 4
  138.700 14851.5 2
  145.200 188119.0 26
  146.400 59406.0 8
  149.100 975248.5 133
  163.100 1153466.5 157
  164.200 2400992.5 326
  167.200 74257.5 10
  181.200 7346542.0 999
//