MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011912
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011912
RECORD_TITLE: QUININE; 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$NAME: QUININE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H24N2O2
CH$EXACT_MASS: 324.18378
CH$SMILES: COc(c4)cc(c3c4)c(ccn3)C(O)C(C1)N(C2)CC(C=C)C([H])(C2)1
CH$IUPAC: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m1/s1
CH$LINK: CAS
130-95-0
CH$LINK: NIKKAJI
J5.555G
CH$LINK: INCHIKEY
LOUPRKONTZGTKE-FQZPYLGXSA-N
AC$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: splash10-000i-4900000000-d7f434d4a2138ce9b55d
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
17 1.59 16
18 5.49 55
27 1.5 15
28 2.24 22
29 1.54 15
39 2.47 25
41 6.49 65
42 6.24 62
43 1.08 11
44 1.04 10
53 3.37 34
54 1.93 19
55 5.37 54
56 2.09 21
63 1.22 12
65 1.09 11
67 2.17 22
68 1.4 14
69 1.01 10
77 2.54 25
79 4.17 42
80 1.93 19
81 7.78 78
82 3.33 33
89 2.3 23
90 1.67 17
91 1.27 13
94 1.68 17
95 2.83 28
108 1.33 13
115 1.15 12
116 3.92 39
117 5.73 57
128 1.28 13
129 1.54 15
130 1.32 13
136 99.99 999
137 10.64 106
138 2.36 24
145 3.29 33
154 1.1 11
158 3.11 31
159 2.71 27
160 3.23 32
172 2.99 30
173 2.3 23
174 2.46 25
184 1.02 10
187 2.15 22
188 2.63 26
189 6.26 63
324 1.7 17
326 1.35 14
//