MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012143
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012143
RECORD_TITLE: 3-ETHYLHEXANE; 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$NAME: 3-ETHYLHEXANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H18
CH$EXACT_MASS: 114.14085
CH$SMILES: CCCC(CC)CC
CH$IUPAC: InChI=1S/C8H18/c1-4-7-8(5-2)6-3/h8H,4-7H2,1-3H3
CH$LINK: CAS
619-99-8
CH$LINK: INCHIKEY
SFRKSDZMZHIISH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6060713
AC$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: splash10-0c00-9400000000-25f7db4fd2346f4c6414
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
57 99.99 999
58 4.54 45
69 1.4 14
71 60.33 603
72 3.27 33
84 6.89 69
85 38.06 381
86 2.49 25
99 8.8 88
113 99.27 993
114 9.48 95
//