MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012296
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012296
RECORD_TITLE: HEPTYLBENZENE; 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$NAME: HEPTYLBENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H20
CH$EXACT_MASS: 176.15650
CH$SMILES: CCCCCCCc(c1)cccc1
CH$IUPAC: InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3
CH$LINK: CAS
1078-71-3
CH$LINK: INCHIKEY
LBNXAWYDQUGHGX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3061477
AC$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: splash10-056r-5910000000-c6ad8745c42a7f566d2d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57 68.34 683
58 3 30
71 1.22 12
91 26.02 260
92 5.05 51
99 22.41 224
100 1.72 17
105 8.56 86
107 3.55 36
119 5.67 57
133 2.59 26
147 1.8 18
161 5.34 53
175 56.84 568
176 19.1 191
177 99.99 999
178 13.85 139
205 29.62 296
206 4.81 48
217 10.66 107
218 1.64 16
219 1.11 11
//