MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004945
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004945
RECORD_TITLE: METHYL BENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
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$LINK: CAS
93-58-3
CH$LINK: INCHIKEY
QPJVMBTYPHYUOC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5025572
AC$INSTRUMENT: JEOL JMS-D-3000
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-056r-9700000000-798ac6947aeb7428e12c
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
44 1.77 18
50 10.14 101
51 23.3 233
52 1.32 13
53 1.04 10
74 3.12 31
75 2.67 27
76 3.45 35
77 61.22 612
78 61.22 612
91 2.05 21
92 2.08 21
105 99.99 999
106 8.29 83
135 1.86 19
136 39.66 397
137 3.12 31
//
system version 2.2.8-SNAPSHOT