ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011934
RECORD_TITLE: 7-(2,3-DIHYDROXYPROPYL)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$NAME: 7-(2,3-DIHYDROXYPROPYL)THEOPHYLLINE
CH$NAME: DYPHYLLINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₄N₄O₄
CH$EXACT_MASS: 254.10150
CH$SMILES: OCC(O)Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
CH$IUPAC: InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
CH$LINK: CAS 479-18-5
CH$LINK: INCHIKEY KSCFJBIXMNOVSH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022975

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$SPLASH: splash10-001i-9000000000-d159f2e06ae5688fe714
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  15 7.76 78
  27 3.16 32
  28 8.32 83
  29 23.33 233
  30 3.33 33
  31 99.99 999
  32 2.87 29
  39 1.58 16
  40 3.25 33
  41 3.32 33
  42 7.29 73
  43 23.36 234
  44 7.47 75
  45 1.03 10
  52 1.99 20
  53 2.98 30
  54 2.82 28
  55 2.44 24
  56 6.97 70
  57 2.83 28
  58 5.34 53
  60 1.42 14
  61 12.93 129
  66 4.13 41
  67 5.85 59
  68 3.72 37
  69 1.12 11
  70 1.3 13
  80 1.75 18
  81 6.83 68
  82 2.4 24
  94 2.7 27
  95 2.37 24
  109 3.83 38
  180 2.76 28
  193 3.03 30
  194 1.55 16
  223 1.34 13
  254 1.43 14
  255 1.25 13
//