MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006106
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006106
RECORD_TITLE: 2,2-DIMETHYL-1-PENTANOL; 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$NAME: 2,2-DIMETHYL-1-PENTANOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H16O
CH$EXACT_MASS: 116.12012
CH$SMILES: CCCC(C)(C)CO
CH$IUPAC: InChI=1S/C7H16O/c1-4-5-7(2,3)6-8/h8H,4-6H2,1-3H3
CH$LINK: INCHIKEY
QTOMCRXZFDHJOL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90178363
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$SPLASH: splash10-000b-9000000000-549c22626313b9950183
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
67 1 10
69 6.23 62
70 1.54 15
72 3.13 31
73 8.14 81
83 4.37 44
84 41.05 411
85 68.24 682
86 4.3 43
97 7.18 72
98 1 10
99 99.99 999
100 7.68 77
101 1.05 11
115 7.89 79
116 0.8 8
//