MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004099
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004099
RECORD_TITLE: RACEMETHORPHAN; 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$NAME: RACEMETHORPHAN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H25NO
CH$EXACT_MASS: 271.19361
CH$SMILES: COc(c4)cc(c(c4)1)C(C3)(C2)C([H])(CCC3)C(N(C)C2)C1
CH$IUPAC: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1
CH$LINK: INCHIKEY
MKXZASYAUGDDCJ-CGTJXYLNSA-N
CH$LINK: COMPTOX
DTXSID20872403
AC$INSTRUMENT: HITACHI RMU-6E
AC$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$SPLASH: splash10-0ab9-9640000000-22a67aaa9771bdc70ea1
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
30 13.4 134
31 19.7 197
41 3.2 32
42 11.7 117
43 1.6 16
44 10.3 103
55 2.3 23
57 0.16 2
58 7.7 77
59 99.99 999
60 6.6 66
67 0.18 2
70 3.4 34
77 3 30
79 1.9 19
81 0.14 1
82 4.8 48
83 1.5 15
91 3.8 38
94 0.22 2
107 1.4 14
108 1.5 15
115 6.3 63
116 0.15 2
117 1.2 12
121 3.2 32
122 2.2 22
123 0.18 2
127 2.2 22
128 6.6 66
129 4.1 41
130 0.11 1
131 1.3 13
135 2.6 26
135.5 2.7 27
136 0.17 2
141 5.1 51
142 1.9 19
143 1.5 15
144 0.23 2
145 1.9 19
146 2.5 25
147 2.4 24
148 0.34 3
150 34.4 344
151 3.9 39
152 1.7 17
153 0.22 2
154 1.4 14
155 2.7 27
156 1.2 12
157 0.2 2
158 2.3 23
159 3.4 34
160 2.4 24
161 0.25 3
162 3.6 36
165 1.4 14
169 1.1 11
170 0.18 2
171 14.2 142
172 6.8 68
173 2 20
174 0.46 5
175 3.1 31
183 1.3 13
184 2.8 28
185 0.31 3
186 1.5 15
197 1.4 14
198 1.9 19
199 0.17 2
200 1.1 11
202 1.2 12
203 7.5 75
204 0.11 1
212 8.7 87
213 9.9 99
214 20.3 203
215 0.36 4
228 2.9 29
242 3.8 38
256 3.3 33
270 2.12 21
271 38 380
272 7.8 78
//
system version 2.2.6-SNAPSHOT