MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006109
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006109
RECORD_TITLE: 3,5,5-TRIMETHYL-1-HEXANOL; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA
CH$NAME: 3,5,5-TRIMETHYL-1-HEXANOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H20O
CH$EXACT_MASS: 144.15142
CH$SMILES: OCCC(C)CC(C)(C)C
CH$IUPAC: InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
CH$LINK: INCHIKEY
BODRLKRKPXBDBN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7029661
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-00di-9000000000-c0f74de8c741f545c3e4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
69 22.43 224
71 9.25 93
72 99.99 999
73 4.71 47
83 5.07 51
85 2.65 27
86 2.41 24
87 11.37 114
99 2.7 27
111 4.15 42
127 4.8 48
129 6.66 67
143 1.64 16
//