MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001839
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001839
RECORD_TITLE: UNDECYL 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$NAME: UNDECYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H28O2
CH$EXACT_MASS: 276.20893
CH$SMILES: CCCCCCCCCCCOC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-13-16-20-18(19)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3
CH$LINK: INCHIKEY
YEHGKFOTJWYCBN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60281712
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$SPLASH: splash10-0ab9-9700000000-0fd04ca45905d8ec1ae1
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
27 1.17 12
29 3.13 31
39 2.02 20
41 15.73 157
42 3.85 39
43 15.4 154
51 5.16 52
54 2.15 22
55 22.52 225
56 17.56 176
57 13.12 131
67 4.77 48
68 4.9 49
69 22.45 225
70 21.34 213
71 5.74 57
76 1.11 11
77 42.43 424
78 2.87 29
79 12.27 123
81 2.55 26
82 8.94 89
83 22.13 221
84 16.84 168
85 3.39 34
96 5.03 50
97 20.56 206
98 7.9 79
105 99.99 999
106 7.57 76
110 1.11 11
111 7.7 77
112 2.68 27
122 9.4 94
123 98.24 982
124 7.31 73
125 2.74 27
126 3.2 32
141 2.09 21
154 3.46 35
//
system version 2.2.6-SNAPSHOT