ACCESSION: MSBNK-Keio_Univ-KO001907
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-070l-4900000000-983504ecebbfb75b5084
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  42.000 29703.0 6
  51.700 14851.5 3
  66.200 1500001.5 290
  66.900 326733.0 63
  67.800 44554.5 9
  79.300 3410894.5 659
  92.200 603961.0 117
  94.200 3767330.5 728
  96.700 59406.0 11
  106.900 3267330.0 631
  109.200 529703.5 102
  120.000 247525.0 48
  121.000 153465.5 30
  122.200 4440598.5 858
  135.000 5173272.5 999
  136.100 509901.5 98
  163.900 3232676.5 624
  179.100 267327.0 52
//