MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011292

THEOPHYLLINE; EI-B; MS

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

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
//

Imprint Feedback
system version 2.2
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo