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MassBank Record: KO004123

Theobromine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO004123
RECORD_TITLE: Theobromine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-001i-2900000000-8a0fd0cd87c35684d19f
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  57.400 24752.5 7
  59.200 44554.5 12
  61.100 64356.5 17
  63.000 193069.5 51
  69.000 54455.5 14
  72.200 207921.0 55
  73.100 173267.5 46
  75.200 29703.0 8
  77.100 173267.5 46
  80.800 49505.0 13
  89.000 267327.0 71
  89.700 153465.5 41
  90.800 14851.5 4
  97.200 108911.0 29
  99.000 178218.0 47
  99.900 74257.5 20
  102.100 99010.0 26
  103.200 29703.0 8
  104.900 39604.0 10
  107.000 113861.5 30
  107.900 128713.0 34
  110.400 74257.5 20
  115.100 34653.5 9
  117.100 59406.0 16
  121.000 59406.0 16
  123.200 14851.5 4
  127.000 44554.5 12
  130.900 34653.5 9
  131.800 74257.5 20
  135.200 128713.0 34
  136.000 19802.0 5
  137.200 212871.5 56
  138.000 163366.5 43
  145.000 64356.5 17
  146.400 39604.0 10
  149.300 79208.0 21
  163.000 564357.0 149
  164.400 133663.5 35
  181.200 3772281.0 999
//

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