MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009725
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009725
RECORD_TITLE: BENZOIC ACID ISOPROPYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA
CH$NAME: BENZOIC ACID ISOPROPYL ESTER
CH$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$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4i-3900000000-d5da71f154e6a419a51a
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
27 1.23 12
41 3.35 34
42 1.68 17
43 12.45 125
51 1.7 17
59 24.42 244
77 19.93 199
78 3.4 34
79 3.25 33
105 99.99 999
106 11.85 119
107 1.02 10
122 22.85 229
123 38.66 387
124 2.96 30
149 2.56 26
164 16.91 169
165 2.21 22
//