MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002856
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002856
RECORD_TITLE: BETA-BERGAMOTENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: BETA-BERGAMOTENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H24
CH$EXACT_MASS: 204.18780
CH$SMILES: CC(C)=CCCC(C)(C([H])21)C([H])(C(=C)CC2)C1
CH$IUPAC: InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m0/s1
CH$LINK: INCHIKEY
DGZBGCMPRYFWFF-KKUMJFAQSA-N
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00kf-9400000000-1553e69975a397f2da4d
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
27 6.2 62
29 5.6 56
39 17.1 171
40 0.3 3
41 57 570
42 2.2 22
43 14.2 142
51 3 30
52 0.13 1
53 10 100
54 1 10
55 17 170
56 0.68 7
57 3.5 35
65 3.6 36
67 4.2 42
68 0.22 2
69 34.2 342
70 3.3 33
77 14.2 142
79 1.42 14
80 4.2 42
81 7.3 73
91 25.6 256
92 1.42 14
93 68.5 685
95 8.5 85
97 2.8 28
102 0.22 2
103 2.2 22
105 17 170
107 22.8 228
109 0.85 9
119 99.99 999
120 14.2 142
121 2.8 28
133 0.05 1
134 1.6 16
135 2.8 28
136 1.5 15
161 0.28 3
//