MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001674
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001674
RECORD_TITLE: ISOAMYL 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$NAME: ISOAMYL BENZOATE
CH$NAME: ISOPENTYL 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-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: splash10-05fr-9500000000-2effe379809884c4562d
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
27 4.47 45
28 1.63 16
29 4.26 43
39 3.4 34
41 7.45 75
42 10.64 106
43 7.94 79
50 2.62 26
51 10.99 110
55 25.96 260
56 1.49 15
69 3.05 31
70 99.99 999
71 6.03 60
76 1.84 18
77 38.87 389
78 3.12 31
79 3.19 32
105 96.52 965
106 7.8 78
122 6.38 64
123 26.38 264
124 2.06 21
149 0.85 9
//