MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006333
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006333
RECORD_TITLE: (16R)-ENT-15-OXOKAURAN-18-OIC ACID METHYLESTER; 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$NAME: (16R)-ENT-15-OXOKAURAN-18-OIC ACID METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H32O3
CH$EXACT_MASS: 332.23514
CH$SMILES: COC(=O)C(C)(C4)C([H])(C3)C(C)(CC4)C([H])(C2)C(C3)(C1)C(=O)C([H])(C)C([H])(C2)1
CH$IUPAC: InChI=1S/C21H32O3/c1-13-14-6-7-16-19(2)9-5-10-20(3,18(23)24-4)15(19)8-11-21(16,12-14)17(13)22/h13-16H,5-12H2,1-4H3/t13-,14+,15-,16-,19+,20-,21+/m1/s1
CH$LINK: INCHIKEY
PRNXIACAYGXMDC-OFJPHGDMSA-N
AC$INSTRUMENT: HITACHI RMU-7L
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: splash10-0096-9510000000-dc75397f8b45df1bb7ee
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
40 4 40
41 99.99 999
42 10.5 105
43 5.2 52
45 7 70
53 27.2 272
54 7 70
55 8.35 84
56 13.8 138
57 28.5 285
58 5.5 55
59 1.65 17
65 13 130
66 5.5 55
67 46 460
68 0.95 10
69 28 280
70 5.5 55
71 11.5 115
73 0.85 9
77 30 300
78 7 70
79 58 580
80 1.3 13
81 51 510
82 9 90
83 11.4 114
84 0.8 8
85 9.5 95
91 45.5 455
92 26 260
93 4.85 49
94 22 220
95 27 270
96 6.2 62
97 0.9 9
101 13.5 135
104 5.5 55
105 30 300
106 1.6 16
107 36.5 365
108 10.5 105
109 28 280
110 0.6 6
115 7.5 75
117 9.5 95
119 17 170
120 0.85 9
121 57.5 575
122 20 200
123 33 330
129 0.55 6
131 11.5 115
132 1.8 18
133 12.5 125
134 0.18 2
135 1 10
145 10 100
147 9.5 95
149 1.55 16
150 5.5 55
159 7 70
160 1.5 15
161 0.7 7
169 6.5 65
170 2 20
173 7 70
181 0.6 6
189 5.5 55
190 2 20
199 9 90
200 0.1 1
214 11 110
215 8.5 85
229 16 160
230 0.5 5
239 9.5 95
240 1 10
257 12.5 125
258 0.5 5
259 3 30
272 19.5 195
273 11.5 115
274 3.45 35
275 8 80
289 2.8 28
299 5.5 55
300 0.25 3
314 7.5 75
317 3 30
332 19 190
333 4 40
//
system version 2.2.6-SNAPSHOT