MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006608
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006608
RECORD_TITLE: THUJONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: THUJONE
CH$NAME: 4-METHYL-1ALPHA-(1-METHYLETHYL)BICYCLO(3.1.0)HEXAN-3-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H16O
CH$EXACT_MASS: 152.12012
CH$SMILES: CC(C)C(C2)(C1)C([H])1C([H])(C)C(=O)2
CH$IUPAC: InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
CH$LINK: INCHIKEY
USMNOWBWPHYOEA-MRTMQBJTSA-N
CH$LINK: COMPTOX
DTXSID3026148
AC$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: splash10-0159-9100000000-9e3f8c13550e0c33d603
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
15 2.43 24
26 1.65 17
27 38.21 382
28 8.5 85
29 19.88 199
38 1.72 17
39 44.86 449
40 4.97 50
41 78.2 782
42 4.99 50
43 16.25 163
50 3.03 30
51 8.6 86
52 4.47 45
53 29.19 292
54 6.97 70
55 38.29 383
56 5.7 57
63 1.75 18
65 6.7 67
66 4.33 43
67 53.61 536
68 67.4 674
69 59.14 591
70 9.2 92
77 9.65 97
78 1.87 19
79 14.45 145
80 8.01 80
81 99.99 999
82 25.19 252
83 2.9 29
91 4.31 43
93 3.94 39
94 1.53 15
95 44.78 448
96 4.15 42
97 1.36 14
107 1.3 13
109 49.15 492
110 66.75 668
111 5.2 52
124 5.81 58
152 6.47 65
//