MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011933
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011933
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
//
system version 2.2.8-SNAPSHOT