MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012150
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012150
RECORD_TITLE: 2-METHYLOCTANE; 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$NAME: 2-METHYLOCTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H20
CH$EXACT_MASS: 128.15650
CH$SMILES: CCCCCCC(C)C
CH$IUPAC: InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3
CH$LINK: CAS
3221-61-2
CH$LINK: INCHIKEY
ZUBZATZOEPUUQF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30863125
AC$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: splash10-00b9-9700000000-f828d6d07117c348f7c7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
54 1.03 10
57 52.67 527
58 2.18 22
59 1.15 12
69 1.46 15
71 68.32 683
72 3.91 39
84 1.14 11
85 29.91 299
86 2.18 22
99 1.52 15
113 29.25 293
115 2.04 20
127 99.99 999
128 11.68 117
129 1.08 11
//