MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007136
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007136
RECORD_TITLE: NOOTKATONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: NOOTKATONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H22O
CH$EXACT_MASS: 218.16707
CH$SMILES: CC(=C)C(C2)CC(C)(C(C)1)C(C2)=CC(=O)C1
CH$IUPAC: InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
CH$LINK: CAS
4674-50-4
CH$LINK: INCHIKEY
WTOYNNBCKUYIKC-JMSVASOKSA-N
CH$LINK: COMPTOX
DTXSID8047050
AC$INSTRUMENT: HITACHI M-80B
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: splash10-0006-8900000000-d37f29b95780c19e7388
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
15 2.04 20
27 25.22 252
28 7.41 74
29 25.99 260
39 58.77 588
40 14.23 142
41 99.99 999
42 11.39 114
43 17.31 173
50 2.35 24
51 17.16 172
52 12.62 126
53 42.7 427
54 6.75 68
55 40.06 401
56 2.17 22
57 2.24 22
60 2.16 22
63 5.38 54
64 2.92 29
65 27.59 276
66 11.8 118
67 36.84 368
68 12.01 120
69 28.42 284
71 2.68 27
73 2.16 22
74 3.27 33
77 53.11 531
78 15.28 153
79 74.73 747
80 45.13 451
81 24.45 245
82 11.6 116
83 5.76 58
89 2.38 24
91 79.17 792
92 14.25 143
93 55.49 555
94 12.14 121
95 29.28 293
96 6.32 63
97 5.27 53
103 8.04 80
104 5.49 55
105 48.89 489
106 17.63 176
107 42.28 423
108 64.27 643
109 17.75 178
110 4.3 43
115 10.04 100
116 4.5 45
117 10.71 107
118 4.79 48
119 37.31 373
120 31.39 314
121 76.11 761
122 14.5 145
123 7.39 74
128 5.22 52
129 4.03 40
131 7.98 80
132 6.75 68
133 57.18 572
134 27.8 278
135 27.27 273
136 16.78 168
137 10.32 103
143 3.99 40
145 7.68 77
146 51 510
147 79.91 799
148 31.07 311
149 16.92 169
150 11.32 113
157 13.17 132
158 2.92 29
159 4.61 46
160 4.42 44
161 54.01 540
162 28.43 284
163 5.99 60
171 3.04 30
172 16.66 167
173 2.92 29
174 2.37 24
175 47.88 479
176 36.99 370
177 6.82 68
185 9.73 97
189 10.1 101
190 43.34 433
191 6.75 68
200 30.86 309
201 6.09 61
203 37.68 377
204 6.01 60
218 26.16 262
219 5.51 55
//