MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007723
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007723
RECORD_TITLE: NERAL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KYOTO INSTITUTE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: NERAL
CH$NAME: (Z)-3,7-DIMETHYL-2,6-OCTADIENAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H16O
CH$EXACT_MASS: 152.12012
CH$SMILES: O=CC=C(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-
CH$LINK: INCHIKEY
WTEVQBCEXWBHNA-YFHOEESVSA-N
CH$LINK: COMPTOX
DTXSID60881216
AC$INSTRUMENT: SHIMADZU QP-1000
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: splash10-00kf-9000000000-1c2707e2191fcc6e980d
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
40 1.4 14
41 99.99 999
42 4.4 44
43 0.54 5
51 2.5 25
52 1 10
53 7.5 75
54 0.18 2
55 4.4 44
56 2.8 28
59 2.9 29
65 0.17 2
67 5.5 55
69 58.7 587
70 3.9 39
77 0.15 2
79 2.1 21
80 1.1 11
81 3.4 34
82 0.25 3
83 5.6 56
84 13.6 136
91 1.5 15
94 0.66 7
95 2.3 23
109 3.6 36
123 2.7 27
137 0.29 3
152 0.5 5
//