MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006537
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006537
RECORD_TITLE: NERYL BUTYRATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: NERYL BUTYRATE
CH$NAME: 3,7-DIMETHYL-2,6-OCTADIENYL BUTYRATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H24O2
CH$EXACT_MASS: 224.17763
CH$SMILES: CCCC(=O)OCC=C(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10-
CH$LINK: INCHIKEY
ZSBOMYJPSRFZAL-RAXLEYEMSA-N
CH$LINK: COMPTOX
DTXSID60883634
AC$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-9100000000-0bc04e3a6c520f0cfadd
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
27 11.61 116
29 5.63 56
39 10.56 106
40 3.5 35
41 61.16 612
42 4.49 45
43 38.46 385
44 1.26 13
51 1.22 12
53 10.82 108
54 1.36 14
55 5.51 55
65 1.82 18
66 1.32 13
67 13.55 136
68 51.74 517
69 99.99 999
70 6.31 63
71 43.53 435
72 1.85 19
77 3.12 31
79 5.11 51
80 25.78 258
81 12.31 123
82 1.35 14
83 1.14 11
84 3.42 34
85 1.77 18
91 3.12 31
92 10.55 106
93 54.93 549
94 8.91 89
95 3.55 36
97 1.02 10
105 1.4 14
107 6.92 69
108 2.13 21
121 23.02 230
122 2.42 24
123 2.6 26
136 18.73 187
137 3.89 39
154 2.8 28
155 1.11 11
//