ACCESSION: MSBNK-Keio_Univ-KO004132
RECORD_TITLE: Theophylline; 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 T029

CH$NAME: Theophylline
CH$NAME: 1,3-Dimethylxanthine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₈N₄O₂
CH$EXACT_MASS: 180.06473
CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
CH$LINK: CAS 58-55-9
CH$LINK: CHEBI 28177
CH$LINK: CHEMPDB TEP
CH$LINK: KEGG C07130
CH$LINK: NIKKAJI J2.333G
CH$LINK: PUBCHEM SID:9340
CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021336

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$SPLASH: splash10-01q9-1900000000-c1f0683d1932a6c393f8
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  58.900 59406.0 22
  62.900 306931.0 114
  69.000 257426.0 96
  72.000 24752.5 9
  73.000 133663.5 50
  77.000 153465.5 57
  80.900 39604.0 15
  84.700 29703.0 11
  89.800 59406.0 22
  90.800 163366.5 61
  95.800 336634.0 125
  99.200 89109.0 33
  99.900 59406.0 22
  102.000 39604.0 15
  104.200 14851.5 6
  104.800 49505.0 18
  107.300 29703.0 11
  112.900 168317.0 63
  116.900 59406.0 22
  117.500 14851.5 6
  120.900 1217823.0 453
  122.400 19802.0 7
  131.100 470297.5 175
  131.900 1311882.5 488
  135.900 49505.0 18
  145.200 24752.5 9
  146.100 455446.0 169
  148.500 24752.5 9
  149.300 391089.5 145
  163.400 193069.5 72
  164.300 2688121.5 999
  181.200 2059408.0 765
//