MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012271
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012271
RECORD_TITLE: 3-METHYL-1-ISOPROPYLBENZENE; 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$NAME: 3-METHYL-1-ISOPROPYLBENZENE
CH$NAME: 3-ISOPROPYLTOLUENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H14
CH$EXACT_MASS: 134.10955
CH$SMILES: CC(C)c(c1)cc(C)cc1
CH$IUPAC: InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3
CH$LINK: CAS
535-77-3
CH$LINK: INCHIKEY
XCYJPXQACVEIOS-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2060206
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$SPLASH: splash10-0016-4900000000-7e22c2f43a675e8f3826
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
91 3.09 31
93 99.99 999
94 8.19 82
105 2.16 22
119 26.69 267
120 2.71 27
121 48.18 482
122 4.76 48
133 37.02 370
134 14.44 144
135 88.63 886
136 9.78 98
175 4.37 44
//