MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007927
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007927
RECORD_TITLE: ELEMOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUJISE Y, HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA
CH$NAME: ELEMOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H26O
CH$EXACT_MASS: 222.19837
CH$SMILES: C=CC(C)(C1)C([H])(C(C)=C)CC([H])(C1)C(C)(C)O
CH$IUPAC: InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1
CH$LINK: INCHIKEY
GFJIQNADMLPFOW-VNHYZAJKSA-N
CH$LINK: COMPTOX
DTXSID1052323
AC$INSTRUMENT: JEOL JMS-D-300
AC$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$SPLASH: splash10-0aou-9600000000-99b4767c613a86377a88
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
51 3.21 32
52 2.07 21
53 20.54 205
54 2.4 24
55 35.02 350
56 2.6 26
57 6.91 69
58 1.53 15
59 95.39 954
60 3.08 31
65 7.92 79
66 2.57 26
67 42.24 422
68 38.06 381
69 33.58 336
70 3.77 38
71 12.13 121
72 1.81 18
77 16.99 170
78 3.21 32
79 41.17 412
80 19.85 199
81 69.19 692
82 15.17 152
83 8.39 84
84 4.7 47
85 2.18 22
91 23.94 239
92 13.15 132
93 99.99 999
94 30.16 302
95 35.67 357
96 8.82 88
97 3.21 32
103 1.39 14
105 34.95 350
106 9.29 93
107 55.66 557
108 28.36 284
109 20.12 201
110 2.91 29
111 1.54 15
115 1.24 12
117 1.69 17
118 1.35 14
119 29.49 295
120 10.12 101
121 47.39 474
122 13.98 140
123 14.57 146
124 1.97 20
131 1.47 15
133 18.66 187
134 10.18 102
135 27.53 275
136 14.75 148
137 3.23 32
139 1.2 12
145 1.47 15
147 18.75 188
148 10.51 105
149 13.28 133
150 1.95 20
151 1.03 10
160 1.35 14
161 54.38 544
162 12.22 122
163 10.97 110
164 5.44 54
175 4.36 44
176 1.87 19
189 23.32 233
190 3.48 35
204 13.88 139
205 2.73 27
//