ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011931
RECORD_TITLE: BETA-HYDROXYETHYLTHEOPHYLLINE; 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$NAME: BETA-HYDROXYETHYLTHEOPHYLLINE
CH$NAME: 1,3-DIMETHYL-7-(2-HYDROXYETHYL)XANTHINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₂N₄O₃
CH$EXACT_MASS: 224.09094
CH$SMILES: OCCn(c([H])2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
CH$IUPAC: InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
CH$LINK: CAS 519-37-9
CH$LINK: NIKKAJI J6.593E
CH$LINK: INCHIKEY NWPRCRWQMGIBOT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5023031

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$SPLASH: splash10-0059-9000000000-52db58ceb5fd1e7148af
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  14 3.05 31
  15 30.67 307
  19 1.19 12
  26 3.91 39
  27 21.2 212
  28 43.97 440
  29 62 620
  30 8.79 88
  31 99.99 999
  32 3.15 32
  38 1.23 12
  39 2.73 27
  40 12.11 121
  41 11.84 118
  42 13.97 140
  43 33.39 334
  44 18.69 187
  45 17.89 179
  51 2.47 25
  52 6.88 69
  53 9.68 97
  54 9.75 98
  55 4.28 43
  56 42.17 422
  57 10.78 108
  58 20.37 204
  65 2.06 21
  66 14.27 143
  67 21.09 211
  68 8.05 81
  69 2.35 24
  70 4.69 47
  77 1.89 19
  78 1.3 13
  79 3.81 38
  80 6.98 70
  81 21.38 214
  82 3.72 37
  83 2.28 23
  93 1.7 17
  94 6.69 67
  95 6.7 67
  96 2.06 21
  97 1.2 12
  108 2.03 20
  109 8.52 85
  110 1.36 14
  122 5.58 56
  123 2.08 21
  136 1.77 18
  137 1.35 14
  151 1.31 13
  152 1.09 11
  180 4.51 45
  193 6.08 61
  194 2.04 20
  206 1.04 10
  224 3.18 32
  225 2 20
//