MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000309
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000309
RECORD_TITLE: ISOAMYL BENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: ISOAMYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16O2
CH$EXACT_MASS: 192.11503
CH$SMILES: CC(C)CCOC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
CH$LINK: INCHIKEY
MLLAPOCBLWUFAP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8047185
AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-00di-9100000000-b6811b5cb0cc56e87860
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
27 6 60
28 1 10
29 4.6 46
39 0.43 4
41 8.5 85
42 9.2 92
43 8.1 81
50 0.34 3
51 13.1 131
52 1 10
55 23.2 232
56 0.14 1
69 2.9 29
70 99.99 999
71 6.2 62
76 0.21 2
77 36.9 369
78 3 30
79 4.3 43
105 7.5 75
106 6.3 63
122 6.2 62
123 25.5 255
124 0.21 2
149 1 10
//