MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008677
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008677
RECORD_TITLE: HEXANAL; 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$NAME: HEXANAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O
CH$EXACT_MASS: 100.08882
CH$SMILES: CCCCCC=O
CH$IUPAC: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
CH$LINK: INCHIKEY
JARKCYVAAOWBJS-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2021604
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$SPLASH: splash10-052f-9000000000-89f4d5edf8639a778ef4
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
15 4.45 45
26 4.87 49
27 53.04 530
28 6.12 61
29 47.33 473
30 1.42 14
31 1.95 20
37 1.16 12
38 2.61 26
39 37.8 378
40 4.67 47
41 83.43 834
42 15.06 151
43 59.64 596
44 99.99 999
45 20.35 204
50 1.36 14
51 1.69 17
53 3.27 33
54 2.88 29
55 16.92 169
56 83.13 831
57 52.43 524
58 9.28 93
67 10.77 108
69 1.25 13
71 8.25 83
72 20.55 206
81 1.41 14
82 15.37 154
83 1.52 15
//
system version 2.2.8-SNAPSHOT