MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007558
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007558
RECORD_TITLE: BETA-IONONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKEUCHI T, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: BETA-IONONE
CH$NAME: (E)-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H20O
CH$EXACT_MASS: 192.15142
CH$SMILES: CC(=O)C=CC(=C(C)1)C(C)(C)CCC1
CH$IUPAC: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
CH$LINK: CAS
79-77-6
CH$LINK: INCHIKEY
PSQYTAPXSHCGMF-BQYQJAHWSA-N
CH$LINK: COMPTOX
DTXSID4021769
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-004l-6900000000-a0ed0929b7cb7526955d
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
32 2.79 28
43 55.87 559
55 5.08 51
59 24.27 243
69 8.47 85
71 12.85 129
79 2.96 30
81 6.61 66
93 11.13 111
95 11.61 116
107 7.52 75
109 8.62 86
121 9.21 92
122 8.29 83
133 6.38 64
135 15.43 154
149 8.77 88
159 5.55 56
177 99.99 999
178 12.62 126
192 7.05 71
//