MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001511
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001511
RECORD_TITLE: PENTYL 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$NAME: PENTYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16O2
CH$EXACT_MASS: 192.11503
CH$SMILES: CCCCCOC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
CH$LINK: INCHIKEY
QKNZNUNCDJZTCH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2051849
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$SPLASH: splash10-05fr-7900000000-a0692fa23c3ebfaf9f84
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
27 8.5 85
28 1.73 17
29 7.99 80
39 5.57 56
40 1.03 10
41 10.92 109
42 15.54 155
43 6.65 67
50 4.58 46
51 17.27 173
52 1.38 14
55 12.82 128
69 3.5 35
70 26.33 263
71 1.86 19
74 1.03 10
75 1.21 12
76 2.98 30
77 49.46 495
78 4.19 42
79 7.56 76
105 99.99 999
106 8.55 86
107 1.08 11
122 18.22 182
123 81.1 811
124 6.61 66
135 1.34 13
192 3.19 32
//
system version 2.2.8-SNAPSHOT