MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008467
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008467
RECORD_TITLE: DODECYL 3-METHYLBUTYRATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: DODECYL 3-METHYLBUTYRATE
CH$NAME: DODECYL ISOVALERATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H34O2
CH$EXACT_MASS: 270.25588
CH$SMILES: CCCCCCCCCCCCOC(=O)CC(C)C
CH$IUPAC: InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18)15-16(2)3/h16H,4-15H2,1-3H3
CH$LINK: INCHIKEY
DEHIFZZMFPRYNH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40288062
AC$INSTRUMENT: HITACHI M-80B
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: splash10-0pbc-9200000000-f00bd0addee7ce52171c
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
27 9.91 99
29 26.1 261
39 8.23 82
41 57.42 574
42 15.25 153
43 62.33 623
44 1.73 17
45 1.13 11
53 2.2 22
54 5.81 58
55 43.66 437
56 31.54 315
57 87.57 876
58 3.74 37
59 2.37 24
60 6.69 67
61 9.13 91
67 6.36 64
68 10.34 103
69 31.45 315
70 26.93 269
71 19.42 194
81 2.33 23
82 13.88 139
83 29.62 296
84 20.21 202
85 64.49 645
86 2.8 28
87 7.92 79
96 6.63 66
97 23.89 239
98 12.12 121
99 1.82 18
101 1.17 12
102 7.06 71
103 99.99 999
104 4.88 49
110 2.13 21
111 13.72 137
112 6.97 70
113 1.2 12
125 6.04 60
126 2.88 29
139 1.58 16
140 9.75 98
158 2 20
168 16.27 163
169 1.93 19
213 1.36 14
//
system version 2.2.6-SNAPSHOT