MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012312
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012312
RECORD_TITLE: DODECYLBENZENE; 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$NAME: DODECYLBENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H30
CH$EXACT_MASS: 246.23475
CH$SMILES: CCCCCCCCCCCCc(c1)cccc1
CH$IUPAC: InChI=1S/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3
CH$LINK: CAS
123-01-3
CH$LINK: INCHIKEY
KWKXNDCHNDYVRT-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7026994
AC$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: splash10-0002-1190000000-9575cdef0e13aa347a58
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
57 5.3 53
71 6.71 67
85 6.8 68
91 10.54 105
92 3.84 38
99 4.95 50
105 6.29 63
113 4.3 43
119 5.09 51
127 2.58 26
133 5.45 55
147 5.1 51
161 4.66 47
169 10.49 105
170 1.37 14
175 3.75 38
189 2.82 28
203 2 20
217 2.36 24
231 7.58 76
232 1.09 11
245 97.25 973
246 31.7 317
247 99.99 999
248 18.61 186
249 1.81 18
275 37.77 378
276 8.05 81
287 9.05 91
288 1.86 19
289 1.15 12
//
system version 2.2.6-SNAPSHOT