MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001482
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001482
RECORD_TITLE: HEPTYLALDEHYDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: HEPTYLALDEHYDE
CH$NAME: HEPTANAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H14O
CH$EXACT_MASS: 114.10447
CH$SMILES: CCCCCCC=O
CH$IUPAC: InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
CH$LINK: COMPTOX
DTXSID0021597
CH$LINK: INCHIKEY
FXHGMKSSBGDXIY-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:8130
AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-0006-9000000000-183283cb2427145b7678
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
15 4.49 45
26 3.98 40
27 54.59 546
28 13.19 132
29 57.34 573
30 2.09 21
31 2.97 30
38 1.97 20
39 32.4 324
40 5.11 51
41 84.57 846
42 56.03 560
43 88.21 882
44 99.99 999
45 23.79 238
50 1.41 14
51 2.33 23
53 5.65 57
54 7.45 75
55 56.94 569
56 7.93 79
57 43.41 434
58 6.75 68
65 1.08 11
66 1.17 12
67 8.37 84
68 15.91 159
69 5.56 56
70 85.22 852
71 19.28 193
72 9.53 95
81 17.78 178
82 1.71 17
83 1.38 14
85 3.41 34
86 14.32 143
87 1.08 11
95 2.04 20
96 14.08 141
97 1.88 19
114 2.13 21
//