MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005969
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005969
RECORD_TITLE: METHYL 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$NAME: METHYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8O2
CH$EXACT_MASS: 136.05243
CH$SMILES: COC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
CH$LINK: INCHIKEY
QPJVMBTYPHYUOC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5025572
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$SPLASH: splash10-0a4r-2900000000-0d27c93c06f2d27bed8a
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
76 2.77 28
77 44.54 445
78 3.28 33
91 7.03 70
92 4.66 47
93 1.62 16
104 2.64 26
105 99.99 999
106 8.15 82
135 14.96 150
136 57.24 572
137 15.11 151
138 1.31 13
//