ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011932
RECORD_TITLE: 7-(BETA-HYDROXYPROPYL)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$NAME: 7-(BETA-HYDROXYPROPYL)THEOPHYLLINE
CH$NAME: PROXYPHYLLINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₄N₄O₃
CH$EXACT_MASS: 238.10659
CH$SMILES: CC(O)Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
CH$IUPAC: InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3
CH$LINK: CAS 603-00-9
CH$LINK: INCHIKEY KYHQZNGJUGFTGR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5023536

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$SPLASH: splash10-0002-9000000000-a3183abe7d00c2b94165
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  15 12.73 127
  19 1.48 15
  26 1.13 11
  27 9.23 92
  28 9.8 98
  29 18.83 188
  31 4.09 41
  39 6.81 68
  40 4.89 49
  41 7.71 77
  42 8.14 81
  43 32.1 321
  44 4.18 42
  45 99.99 999
  46 2.31 23
  52 2.04 20
  53 2.25 23
  54 3.83 38
  55 1.99 20
  56 9.13 91
  57 3.62 36
  58 9.38 94
  66 4.74 47
  67 6.41 64
  68 2.37 24
  69 1.16 12
  70 1.06 11
  80 1.97 20
  81 9.53 95
  82 2.39 24
  94 1.89 19
  95 1.64 16
  108 1.43 14
  109 6.39 64
  180 1.62 16
  193 3.63 36
  194 1.6 16
  238 0.78 8
  239 0.53 5
//