MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005331
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005331
RECORD_TITLE: ISOPULEGOL(AXIAL); EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: ISOPULEGOL(AXIAL)
CH$NAME: (1R-(1ALPHA,2BETA,5ALPHA))-5-METHYL-2-(1-METHYLETHENYL)CYCLOHEXANOL(AXIAL)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H18O
CH$EXACT_MASS: 154.13577
CH$SMILES: CC(=C)C([H])(C1)C([H])(O)CC([H])(C)C1
CH$IUPAC: InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1
CH$LINK: INCHIKEY
ZYTMANIQRDEHIO-KXUCPTDWSA-N
CH$LINK: COMPTOX
DTXSID90110001
AC$INSTRUMENT: HITACHI M-80
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: splash10-015c-9100000000-48d93dc21b89adaab452
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
27 49.77 498
29 40.72 407
31 12.76 128
39 57.85 579
40 12.67 127
41 99.99 999
42 17.73 177
43 37.77 378
44 10.95 110
45 2.88 29
51 3.73 37
52 4.08 41
53 34.67 347
54 6.05 61
55 64.16 642
56 38.57 386
58 2.75 28
59 3.98 40
63 1.87 19
65 7.3 73
66 3.72 37
67 51.19 512
68 60.57 606
69 55.84 558
70 17.63 176
71 54.26 543
72 5.38 54
77 8.16 82
79 25.56 256
80 16.33 163
81 65.21 652
82 14.86 149
83 28.74 287
84 43.04 430
85 12.68 127
86 2.04 20
91 8.04 80
92 8.16 82
93 33.88 339
94 16.95 170
95 37.77 378
96 8.36 84
97 22.69 227
98 14.21 142
99 3.14 31
105 3.5 35
107 16.21 162
108 10.76 108
109 17.48 175
110 16.16 162
111 23.55 236
112 11.57 116
113 1.76 18
121 37.37 374
122 4.08 41
123 5.85 59
136 25.44 254
137 3.97 40
139 12.5 125
140 2.26 23
154 8.87 89
155 1.8 18
//