MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005968
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005968
RECORD_TITLE: ISOPROPYL BENZOATE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: ISOPROPYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12O2
CH$EXACT_MASS: 164.08373
CH$SMILES: CC(C)OC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
CH$LINK: INCHIKEY
FEXQDZTYJVXMOS-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9044746
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-0ab9-1900000000-8be2efde014d7544b08b
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
76 2.06 21
77 36.42 364
78 3.95 40
79 7.74 77
104 3.74 37
105 99.99 999
106 14.09 141
107 1.11 11
119 2.35 24
121 1.11 11
122 20.55 206
123 74.96 750
124 6.21 62
131 2.15 22
146 5.05 51
149 6.5 65
163 8.51 85
164 23.66 237
165 4.1 41
//