ACCESSION: MSBNK-Keio_Univ-KO004135
RECORD_TITLE: Theophylline; 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 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 40 V

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

PK$SPLASH: splash10-00di-9000000000-88b5cb393b960973ac64
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  44.300 24752.5 135
  44.900 39604.0 216
  54.800 19802.0 108
  56.600 19802.0 108
  58.100 39604.0 216
  69.100 108911.0 594
  71.000 133663.5 729
  72.100 183168.5 999
  80.800 74257.5 405
  91.000 69307.0 378
  92.000 14851.5 81
  95.800 74257.5 405
  99.000 24752.5 135
  118.100 24752.5 135
//