MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011292
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
//
system version 2.2.8-SNAPSHOT