ACCESSION: MSBNK-Keio_Univ-KO004134
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-00di-9100000000-139f765bc9b5855960c6
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  38.700 39604.0 99
  44.900 128713.0 321
  46.200 14851.5 37
  57.000 74257.5 185
  69.300 222772.5 555
  71.200 351485.5 876
  72.000 400990.5 999
  73.600 24752.5 62
  76.600 49505.0 123
  81.100 99010.0 247
  84.600 34653.5 86
  86.100 54455.5 136
  88.900 24752.5 62
  89.900 24752.5 62
  91.300 44554.5 111
  95.900 237624.0 592
  99.100 158416.0 395
  99.400 54455.5 136
  100.300 19802.0 49
  117.500 59406.0 148
  122.300 29703.0 74
  123.900 123762.5 308
  164.600 19802.0 49
//