ACCESSION: MSBNK-Keio_Univ-KO001906
RECORD_TITLE: Theophylline; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-03k9-0900000000-65a6897d72954e875b00
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  45.300 9901.0 1
  58.800 44554.5 3
  66.000 148515.0 9
  67.000 108911.0 6
  79.100 856436.5 50
  92.400 158416.0 9
  92.700 24752.5 1
  94.100 2425745.0 142
  94.800 44554.5 3
  97.000 69307.0 4
  107.200 549505.5 32
  107.900 128713.0 8
  109.200 301980.5 18
  119.100 44554.5 3
  120.300 133663.5 8
  121.000 188119.0 11
  121.900 12678230.5 742
  134.400 84158.5 5
  134.900 3188122.0 186
  136.200 707921.5 41
  137.000 44554.5 3
  146.900 19802.0 1
  151.300 34653.5 2
  164.200 17079225.0 999
  179.100 7950503.0 465
//