MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008678
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008678
RECORD_TITLE: TRANS-2-HEPTENAL; 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$NAME: TRANS-2-HEPTENAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H12O
CH$EXACT_MASS: 112.08882
CH$SMILES: CCCCC=CC=O
CH$IUPAC: InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+
CH$LINK: INCHIKEY
NDFKTBCGKNOHPJ-AATRIKPKSA-N
CH$LINK: COMPTOX
DTXSID30880832
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$SPLASH: splash10-0a6u-9000000000-1e3da23b690c3ef7c024
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
15 3.14 31
26 5.34 53
27 66.48 665
28 9.53 95
29 35.18 352
31 1.07 11
37 1.77 18
38 5.1 51
39 61.57 616
40 8.96 90
41 99.99 999
42 21.82 218
43 36.55 366
44 1.9 19
50 4.06 41
51 7.22 72
52 2.61 26
53 14.46 145
54 4.85 49
55 59.16 592
56 45.37 454
57 50.13 501
58 2.23 22
63 1.25 13
65 1.84 18
66 1.38 14
67 4.8 48
68 28.46 285
69 31.51 315
70 35.44 354
71 5.28 53
77 1.57 16
79 4.49 45
81 4.12 41
82 1.28 13
83 65.23 652
84 13.37 134
94 3.61 36
97 5 50
111 1.4 14
112 4.75 48
//