MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007149
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007149
RECORD_TITLE: VALEROPHENONE; 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$NAME: VALEROPHENONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H14O
CH$EXACT_MASS: 162.10447
CH$SMILES: CCCCC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
CH$LINK: CAS
1009-14-9
CH$LINK: INCHIKEY
XKGLSKVNOSHTAD-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0061406
AC$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: splash10-0a6r-6900000000-19cf24e12d8e892de5bf
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
27 7.17 72
29 6.3 63
39 3.84 38
41 3.38 34
50 4.66 47
51 18.19 182
52 1.3 13
55 2.21 22
57 1.1 11
74 1.09 11
76 1.98 20
77 52.11 521
78 7.5 75
91 1.48 15
105 99.99 999
106 7.7 77
120 43 430
121 3.08 31
133 2.21 22
162 5.45 55
//
system version 2.2.8-SNAPSHOT