ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011292
RECORD_TITLE: THEOPHYLLINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: THEOPHYLLINE
CH$NAME: 3,7-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE
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$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021336

AC$INSTRUMENT: HITACHI M-2500
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-001i-9700000000-8d0e1898a6571fbca10a
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  15 4.32 43
  18 1.21 12
  27 1.09 11
  28 6.62 66
  38 1.08 11
  39 1.63 16
  40 5.47 55
  41 15.87 159
  42 5.54 55
  53 13.56 136
  54 1.8 18
  56 2.72 27
  58 1.23 12
  66 1.97 20
  67 6.14 61
  68 32.77 328
  69 2.97 30
  70 1.82 18
  81 1.03 10
  94 5.14 51
  95 47.92 479
  96 8.27 83
  122 5.06 51
  123 7.98 80
  124 3.25 33
  136 1.26 13
  151 7.2 72
  152 2.44 24
  179 1 10
  180 99.99 999
  181 9.4 94
//