MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011001
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011001
RECORD_TITLE: (R-(1-BETA,4-BETA,4A-BETA,5-ALPHA,5A-BETA,6-BETA,9-BETA,9A-BETA,11-ALPHA,11A-BETA))-1,4,4A,5A,6,9,9A,10,11,11A-DODECAHYDRO-5,11-DIHYDROXY-5,11-EPOXY-1,4:6,9-DIMETHANODIBENZO(A,D)CYCLOHEPTEN-10-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKESHITA H, INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: (R-(1-BETA,4-BETA,4A-BETA,5-ALPHA,5A-BETA,6-BETA,9-BETA,9A-BETA,11-ALPHA,11A-BETA))-1,4,4A,5A,6,9,9A,10,11,11A-DODECAHYDRO-5,11-DIHYDROXY-5,11-EPOXY-1,4:6,9-DIMETHANODIBENZO(A,D)CYCLOHEPTEN-10-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H18O4
CH$EXACT_MASS: 286.12051
CH$SMILES: [H]C(=C([H])5)C([H])(C6)C([H])(C(=O)2)C([H])(C([H])56)C(O)(O1)C([H])(C([H])43)C([H])(C([H])(C([H])=C([H])4)C3)C(O)12
CH$IUPAC: InChI=1S/C17H18O4/c18-15-11-7-1-2-8(5-7)12(11)16(19)13-9-3-4-10(6-9)14(13)17(15,20)21-16/h1-4,7-14,19-20H,5-6H2/t7-,8+,9-,10+,11-,12+,13-,14+,16+,17+/m1/s1
CH$LINK: INCHIKEY
SKRUUDMFLAUSSA-VCKMBKSSSA-N
AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0v4i-7950000000-09066fda2dea28359244
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
38 19.54 195
39 7.77 78
40 6.34 63
51 7.82 78
55 12.51 125
63 6.52 65
65 27.94 279
66 40.97 410
67 8.48 85
77 13.32 133
78 9.49 95
79 9.01 90
82 10.61 106
91 41.36 414
92 10.37 104
93 8.77 88
115 7.52 75
117 10.65 107
119 13.12 131
120 6.86 69
128 9.08 91
129 6.67 67
131 7.73 77
136 34.8 348
137 6.7 67
145 11 110
147 10.03 100
148 11.78 118
154 5.27 53
155 2.72 27
156 4.49 45
157 4.31 43
160 3.1 31
161 4.81 48
173 15.82 158
174 83.44 834
175 13.57 136
187 5.3 53
189 6.45 65
190 3.29 33
192 9.08 91
201 5.99 60
202 99.99 999
203 19.02 190
207 2.79 28
220 3.99 40
221 4.2 42
240 5.09 51
268 27.42 274
269 5.5 55
//