MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006912
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006912
RECORD_TITLE: LINALYL PROPIONATE; 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$NAME: LINALYL PROPIONATE
CH$NAME: 3,7-DIMETHYL-1,6-OCTADIEN-3-YL PROPIONATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H22O2
CH$EXACT_MASS: 210.16198
CH$SMILES: CCC(=O)OC(C)(C=C)CCC=C(C)C
CH$IUPAC: InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3
CH$LINK: COMPTOX
DTXSID1047574
CH$LINK: INCHIKEY
WAQIIHCCEMGYKP-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:61098
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$SPLASH: splash10-0006-9100000000-fa9b80fbc07bb1017509
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
27 10.32 103
29 27 270
39 9.05 91
40 2.38 24
41 34.34 343
42 2.21 22
43 11.71 117
51 1.11 11
53 9.05 91
54 1.06 11
55 13.64 136
56 1.22 12
57 58.84 588
58 1.78 18
65 1.51 15
66 1.1 11
67 11.04 110
68 11.61 116
69 30.24 302
70 1.68 17
71 4.21 42
72 1.21 12
77 4.24 42
79 8.75 88
80 41.64 416
81 15.03 150
82 3.1 31
83 4.11 41
91 5.56 56
92 15.38 154
93 99.99 999
94 11.89 119
95 3.66 37
105 4.15 42
107 8.66 87
108 1.66 17
109 1.45 15
121 32.82 328
122 2.85 29
136 11.47 115
137 3.23 32
139 1.04 10
//