MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005651
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005651
RECORD_TITLE: BENZYL BENZOATE; 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$NAME: BENZYL BENZOATE
CH$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$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-0a4i-9810000000-e3b80444bd7ae9437590
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
27 1.21 12
29 1.01 10
39 5.46 55
41 1.22 12
50 3.72 37
51 14.79 148
52 1.04 10
63 2.8 28
65 12.08 121
77 28.64 286
78 3.18 32
79 4.06 41
89 3.24 32
90 5.52 55
91 47.29 473
92 3.82 38
105 99.99 999
106 9.85 99
107 7.22 72
122 1.04 10
152 1.01 10
165 1.01 10
167 3.86 39
194 5.81 58
195 1.06 11
212 24.32 243
213 4.78 48
//
system version 2.2.6-SNAPSHOT