ACCESSION: MSBNK-Keio_Univ-KO001908
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 179
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-05r3-9500000000-39a721dcecc86ed95507
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  42.100 54455.5 18
  54.900 143564.5 47
  64.100 19802.0 6
  66.000 2400992.5 784
  67.000 351485.5 115
  79.000 3059409.0 999
  92.000 603961.0 197
  93.600 133663.5 44
  93.900 990100.0 323
  94.800 19802.0 6
  107.100 1856437.5 606
  108.100 138614.0 45
  109.300 138614.0 45
  120.300 123762.5 40
  121.900 430693.5 141
  134.900 1465348.0 478
  164.300 227723.0 74
  179.100 24752.5 8
//