MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006913
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006913
RECORD_TITLE: NERYL 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$NAME: NERYL PROPIONATE
CH$NAME: (Z)-3,7-DIMETHYL-2,6-OCTADIENYL PROPIONATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H22O2
CH$EXACT_MASS: 210.16198
CH$SMILES: CCC(=O)OCC([H])=C(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-
CH$LINK: INCHIKEY
BYCHQEILESTMQU-XFXZXTDPSA-N
CH$LINK: COMPTOX
DTXSID90883167
AC$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: splash10-014l-9100000000-2e0f1e77d40cf1eab2f5
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
27 8.86 89
29 23.9 239
39 8.88 89
40 2.61 26
41 51.54 515
42 3.12 31
43 4.11 41
51 1.17 12
53 9.52 95
55 4.61 46
57 50.23 502
58 1.28 13
65 1.73 17
66 1.06 11
67 12.65 127
68 49.18 492
69 99.99 999
70 5.6 56
77 2.88 29
79 4.91 49
80 22.78 228
81 10.57 106
82 1.28 13
83 1.25 13
84 4.9 49
85 3.29 33
91 3.01 30
92 9.64 96
93 45.23 452
94 7.42 74
95 2.75 28
97 1.15 12
105 1.54 15
107 5.68 57
108 1.4 14
109 1.02 10
121 18.49 185
122 1.75 18
123 1.91 19
136 18.12 181
137 3.45 35
154 2.06 21
//