ACCESSION: MSBNK-Keio_Univ-KO004124
RECORD_TITLE: Theobromine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0910-5900000000-b590772083f824ea0fc6
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  38.700 34653.5 59
  43.200 64356.5 109
  45.000 69307.0 118
  55.100 99010.0 168
  56.000 19802.0 34
  57.900 49505.0 84
  58.400 24752.5 42
  62.700 14851.5 25
  67.000 242574.5 411
  69.000 311881.5 529
  71.300 19802.0 34
  71.800 113861.5 193
  72.700 138614.0 235
  73.900 84158.5 143
  76.800 29703.0 50
  79.400 19802.0 34
  80.800 29703.0 50
  82.900 103960.5 176
  85.200 19802.0 34
  89.100 39604.0 67
  90.800 19802.0 34
  94.000 69307.0 118
  95.500 29703.0 50
  96.200 158416.0 269
  97.000 39604.0 67
  99.000 118812.0 201
  100.700 19802.0 34
  104.700 29703.0 50
  108.200 529703.5 898
  110.300 381188.5 646
  112.900 24752.5 42
  116.500 39604.0 67
  120.800 34653.5 59
  122.200 257426.0 437
  135.000 341584.5 579
  137.100 326733.0 554
  138.000 277228.0 470
  145.600 29703.0 50
  163.000 589109.5 999
  181.300 534654.0 907
//