MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011914
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011914
RECORD_TITLE: QUINIDINE; 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$NAME: QUINIDINE
CH$NAME: CONQUININE
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
56-54-2
CH$LINK: NIKKAJI
J4.570E
CH$LINK: INCHIKEY
LOUPRKONTZGTKE-VPCNSNALSA-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$SPLASH: splash10-000i-4902000000-d605b00c00597674d277
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
18 1.85 19
27 2.85 29
28 2.96 30
29 2.91 29
30 1.43 14
39 4.29 43
41 12.22 122
42 12.09 121
43 1.93 19
44 2.52 25
51 1.45 15
53 6.44 64
54 3.6 36
55 11.31 113
56 4.58 46
57 1.21 12
63 1.97 20
65 2.13 21
66 1.31 13
67 4.44 44
68 3.04 30
69 2.43 24
70 2.21 22
77 4.43 44
78 1.2 12
79 8.09 81
80 4.66 47
81 18.79 188
82 9.76 98
83 1.54 15
88 1.23 12
89 3.72 37
90 2.95 30
91 2.3 23
93 1.77 18
94 3.88 39
95 6.26 63
96 1.91 19
101 1.62 16
102 1.55 16
103 1.11 11
105 1.21 12
106 1.14 11
107 1.25 13
108 5.08 51
109 2.15 22
110 2.44 24
111 1.51 15
115 2.13 21
116 5.79 58
117 9.68 97
118 1.57 16
122 2.66 27
123 1.29 13
124 2.55 26
126 1.85 19
128 2.42 24
129 2.53 25
130 2.39 24
134 1.6 16
135 1.06 11
136 99.99 999
137 14.37 144
138 7.59 76
139 2.09 21
140 1.1 11
141 1.01 10
142 1.09 11
143 1.33 13
144 1.74 17
145 5.5 55
146 1.51 15
152 1.59 16
154 2.14 21
155 1.26 13
158 5.81 58
159 5.57 56
160 8 80
161 1.01 10
166 1.98 20
167 1.32 13
168 1.06 11
169 1.3 13
170 1.61 16
172 7.96 80
173 16.59 166
174 6.78 68
182 1.53 15
183 1.46 15
184 2.33 23
185 1.39 14
186 4.63 46
187 3.77 38
188 6.73 67
189 24.43 244
190 3.15 32
196 1.04 10
197 1.05 11
198 2.34 23
199 1.92 19
200 2.45 25
201 3.38 34
202 1.74 17
212 1.13 11
213 1.25 13
214 2.66 27
215 1.5 15
240 1.07 11
267 1.03 10
269 1.41 14
283 6.85 69
284 1.36 14
295 1.68 17
297 1.29 13
307 2.01 20
309 5.8 58
310 1.27 13
311 1.08 11
323 2.81 28
324 48.34 483
325 11.48 115
326 5.26 53
327 1.01 10
//