MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002199
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002199
RECORD_TITLE: BENZOIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: BENZOIC ACID METHYL ESTER
CH$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$INSTRUMENT: JEOL JMS-01-SG
AC$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$SPLASH: splash10-0a6r-6900000000-e50a4550fe1c8b263d81
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
45 10.5 105
49 1.2 12
50 7.2 72
51 2.03 20
53 1.6 16
58 0.8 8
59 5 50
60 0.16 2
73 1.6 16
74 5 50
75 1.6 16
76 0.25 3
77 54.2 542
78 5 50
91 0.8 8
92 0.46 5
105 99.99 999
106 6.3 63
107 1.2 12
131 0.16 2
135 2.9 29
136 31.3 313
137 2.1 21
//