MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012153
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012153
RECORD_TITLE: 2,3-DIMETHYLHEPTANE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: IIDA Y, DAISHIMA S, FAC. OF ENGINEERING, SEIKEI UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 2,3-DIMETHYLHEPTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H20
CH$EXACT_MASS: 128.15650
CH$SMILES: CCCCC(C)C(C)C
CH$IUPAC: InChI=1S/C9H20/c1-5-6-7-9(4)8(2)3/h8-9H,5-7H2,1-4H3
CH$LINK: CAS
3074-71-3
CH$LINK: INCHIKEY
WBRFDUJXCLCKPX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30871008
AC$INSTRUMENT: FINNIGAN-MAT 4500
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 120 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS METHANE
PK$SPLASH: splash10-05di-9500000000-4d84775aca6383c70b8d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
55 1.37 14
57 82.8 828
58 3.61 36
69 1.05 11
70 1.21 12
71 99.99 999
72 5.52 55
84 7.74 77
85 40.55 406
86 2.54 25
113 43.74 437
114 3.9 39
127 92.14 921
128 11.85 119
//