MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005411
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005411
RECORD_TITLE: BENZYL BENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: BENZYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H12O2
CH$EXACT_MASS: 212.08373
CH$SMILES: O=C(OCc(c2)cccc2)c(c1)cccc1
CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
CH$LINK: INCHIKEY
SESFRYSPDFLNCH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8029153
AC$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-0a4l-9810000000-7d82df2148f364364d37
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
27 2.06 21
31 6.71 67
39 3.87 39
45 3.35 34
50 2.65 27
51 10.13 101
63 1.87 19
65 9.23 92
77 32.9 329
78 2.58 26
79 5.48 55
89 4.52 45
90 7.16 72
91 43.81 438
92 3.48 35
105 99.99 999
106 8.39 84
107 6.26 63
167 5.74 57
168 1.23 12
194 10.32 103
195 1.67 17
212 22.06 221
213 3.48 35
//