MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011119
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011119
RECORD_TITLE: BENZYL BENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SAWADA M, THE INST. OF SCIENTIFIC AND INDUSTRIALRESEARCH OSAKA UNIV.
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$INSTRUMENT: JEOL JMS-DX-300
AC$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$SPLASH: splash10-0a4i-9720000000-f05c57dce7b414894a2e
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
27 1.8 18
29 1.3 13
38 1.2 12
39 6 60
40 2.1 21
41 1.4 14
50 6.2 62
51 17.1 171
52 2.3 23
63 2.8 28
65 10 100
74 1.7 17
75 1.3 13
76 2 20
77 36.5 365
78 4.2 42
79 7.5 75
89 4.4 44
90 6.2 62
91 43.1 431
92 3.2 32
105 99.99 999
106 9.7 97
107 7.2 72
108 2.2 22
122 8.7 87
165 1 10
167 5 50
194 4.8 48
212 35.8 358
213 5.3 53
//
system version 2.2.6-SNAPSHOT