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MassBank Record: KO004133

Theophylline; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO004133
RECORD_TITLE: Theophylline; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0002-9400000000-63726fe0b49a9dc6ba7e
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  38.900 29703.0 61
  40.800 24752.5 51
  44.900 44554.5 92
  55.400 24752.5 51
  58.400 29703.0 61
  59.500 14851.5 31
  63.000 222772.5 459
  69.300 193069.5 398
  70.900 138614.0 285
  71.900 287129.0 591
  72.900 44554.5 92
  77.100 252475.5 520
  80.800 24752.5 51
  84.900 24752.5 51
  87.200 29703.0 61
  89.000 89109.0 183
  89.300 64356.5 133
  90.100 123762.5 255
  95.000 39604.0 82
  96.100 306931.0 632
  99.000 351485.5 724
  99.800 485149.0 999
  100.500 29703.0 61
  101.700 118812.0 245
  107.300 133663.5 275
  108.200 59406.0 122
  114.000 94059.5 194
  118.700 64356.5 133
  121.300 29703.0 61
  123.900 64356.5 133
  131.000 69307.0 143
  132.200 103960.5 214
  136.400 188119.0 387
  139.100 29703.0 61
  145.900 44554.5 92
  164.500 133663.5 275
  181.400 376238.0 775
//

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