MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009185
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009185
RECORD_TITLE: HEXANOIC ACID; 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$NAME: HEXANOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O2
CH$EXACT_MASS: 116.08373
CH$SMILES: CCCCCC(O)=O
CH$IUPAC: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
CH$LINK: INCHIKEY
FUZZWVXGSFPDMH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7021607
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$SPLASH: splash10-03di-9000000000-f4bf00b677d90d54ba69
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
15 1.25 13
18 1.78 18
26 1.79 18
27 20.15 202
28 2.66 27
29 12.93 129
31 2 20
39 10.15 102
40 1.83 18
41 26.73 267
42 8.72 87
43 14.14 141
45 12.24 122
53 1.5 15
55 8.92 89
56 7.42 74
57 7.73 77
59 1.83 18
60 99.99 999
61 7.54 75
69 2.56 26
70 2.8 28
73 43.43 434
74 5.23 52
87 9.35 94
//