ACCESSION: MSBNK-Keio_Univ-KO004136
RECORD_TITLE: Theophylline; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-00yi-9000000000-a92e0f58a066f6e1c88b
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  44.100 29703.0 400
  56.400 14851.5 200
  68.900 74257.5 999
  71.300 49505.0 666
  72.300 34653.5 466
  81.100 44554.5 599
  95.700 24752.5 333
  108.800 14851.5 200
//