MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009239
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009239
RECORD_TITLE: ISOPROPYL 2,4-HEXADIENOATE; 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$NAME: ISOPROPYL 2,4-HEXADIENOATE
CH$NAME: ISOPROPYL SORBATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H14O2
CH$EXACT_MASS: 154.09938
CH$SMILES: CC=CC=CC(=O)OC(C)C
CH$IUPAC: InChI=1S/C9H14O2/c1-4-5-6-7-9(10)11-8(2)3/h4-8H,1-3H3/b5-4+,7-6+
CH$LINK: INCHIKEY
PERLTXCUPZSJTA-YTXTXJHMSA-N
CH$LINK: COMPTOX
DTXSID50204132
AC$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: splash10-0005-9100000000-80735d3f2c93c626c64f
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
15 4.9 49
26 2.3 23
27 25.6 256
29 0.34 3
31 1.2 12
37 1.2 12
38 5.6 56
39 5.49 55
41 74.3 743
42 5.8 58
43 38.9 389
44 0.13 1
45 1.4 14
50 1.8 18
51 5.1 51
52 0.27 3
53 2.6 26
55 6.2 62
56 1.4 14
59 1.24 12
63 2.6 26
65 14.5 145
66 20.4 204
67 8.79 88
68 21.8 218
69 4.8 48
70 1.1 11
81 0.23 2
83 1.8 18
84 5 50
94 1.6 16
95 99.99 999
96 7.9 79
97 92.8 928
98 5.1 51
109 0.25 3
111 7.4 74
112 39.1 391
113 2.7 27
139 0.11 1
154 21.2 212
155 1.7 17
//