MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006322
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006322
RECORD_TITLE: LABDA-7,14-DIEN-13(R)-OL-ALPHA-L-RHAMNOPYRANOSIDE 2,3-O-ISOPROPYLIDENE DERIVATIVE (2,2,2,3,3,3-D6); EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: EGUCHI S, FAC. OF SCIENCE, HIROSHIMA UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: LABDA-7,14-DIEN-13(R)-OL-ALPHA-L-RHAMNOPYRANOSIDE 2,3-O-ISOPROPYLIDENE DERIVATIVE (2,2,2,3,3,3-D6)
CH$NAME: LABDA-7,14-DIEN-13(R)-OL-ALPHA-L-RHAMNOPYRANOSIDE 2,3-O-HEXADEUTEROISOPROPYLIDENEN DERIVATIVE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C29H48O5
CH$EXACT_MASS: 476.35017
CH$SMILES: C(C=4C)(C(C3)(C)C([H])(CC([H])4)C(CC3)(C)C)(CCC(C=C)(OC(C([H])(O)2)([H])OC([H])(C)C([H])(C12[H])OC(O1)(C([2H])([2H])[2H])C([2H])([2H])[2H])C)[H]
CH$IUPAC: InChI=1S/C29H48O5/c1-10-28(8,34-25-22(30)24-23(19(3)31-25)32-27(6,7)33-24)17-14-20-18(2)12-13-21-26(4,5)15-11-16-29(20,21)9/h10,12,19-25,30H,1,11,13-17H2,2-9H3/t19-,20-,21-,22+,23-,24-,25-,28-,29+/m0/s1/i6D3,7D3
CH$LINK: INCHIKEY
XXWIHOYJEBPTAM-JKJNFHSYSA-N
AC$INSTRUMENT: HITACHI RMU-6L
AC$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$SPLASH: splash10-1003-9730000000-a9c0dcca953c50670af0
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
40 4.4 44
41 30.6 306
42 4.5 45
43 7.39 74
44 3.5 35
45 9.5 95
46 18.3 183
47 0.36 4
48 2.4 24
49 3.5 35
50 1.5 15
51 0.45 5
52 2.1 21
53 9.5 95
54 4.5 45
55 4.95 50
56 7.3 73
57 33.5 335
58 4.3 43
59 0.4 4
60 2.5 25
61 7.3 73
62 2.4 24
63 0.22 2
64 7.2 72
65 67.3 673
66 4.5 45
67 1.45 15
68 12.5 125
69 32 320
70 4.3 43
71 3.2 32
72 4.9 49
73 9.5 95
74 4.5 45
75 0.35 4
76 2.2 22
77 8.3 83
78 3.6 36
79 1.47 15
80 14 140
81 44 440
82 9.5 95
83 2.08 21
84 4.5 45
85 9.4 94
86 4 40
87 0.45 5
88 8 80
89 2 20
90 1.5 15
91 1.25 13
92 6 60
93 24.8 248
94 7 70
95 2.36 24
96 6 60
97 7 70
98 2.2 22
99 1.7 17
100 4.3 43
101 5.2 52
102 2.2 22
103 0.31 3
104 2.2 22
105 14.5 145
106 9.2 92
107 2.2 22
108 14.6 146
109 35.1 351
110 6.1 61
111 0.59 6
112 1.5 15
113 1.5 15
114 1 10
115 0.3 3
116 2.5 25
117 3.7 37
118 3 30
119 1.72 17
120 8.5 85
121 14.2 142
122 10.3 103
123 1.14 11
124 7 70
125 6.1 61
126 1.8 18
127 0.25 3
128 4.5 45
129 12 120
130 3 30
131 0.16 2
132 10.3 103
133 7 70
134 14.5 145
135 0.6 6
136 4.5 45
137 2.2 22
138 1 10
139 0.12 1
140 1.2 12
141 3.6 36
142 1.7 17
143 0.19 2
144 1.7 17
145 36.8 368
146 4.5 45
147 0.77 8
148 9.1 91
149 9.5 95
150 3.4 34
151 0.2 2
159 3.1 31
160 1.5 15
161 11 110
162 0.45 5
163 14.5 145
164 4.5 45
165 3.7 37
166 0.19 2
173 3.1 31
174 2.5 25
175 4.5 45
176 0.35 4
177 6.2 62
178 2.5 25
179 2.5 25
186 0.15 2
187 4.5 45
188 3.5 35
189 12 120
190 0.62 6
191 12 120
192 10.5 105
193 28.4 284
194 0.45 5
195 1.5 15
201 11 110
202 3.4 34
203 0.6 6
204 99.99 999
205 19 190
206 3.1 31
207 0.15 2
208 1.5 15
209 11 110
210 1.7 17
211 0.15 2
215 4.5 45
216 1.5 15
217 2.4 24
218 0.18 2
219 1.2 12
229 2.1 21
230 1.5 15
231 0.15 2
257 6.1 61
258 2.4 24
259 1.2 12
262 0.32 3
263 1.2 12
271 18.5 185
272 7.2 72
273 0.45 5
274 1.6 16
288 0.9 9
289 1.8 18
290 0.14 1
318 0.5 5
319 0.5 5
332 0.3 3
344 0.04 0
345 0.3 3
383 0.5 5
396 0.6 6
400 0.04 0
418 0.2 2
449 0.1 1
464 0.3 3
465 0.01 0
482 0.4 4
//