MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007038
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007038
RECORD_TITLE: 5-METHYL-3-HEPTANONE; 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$NAME: 5-METHYL-3-HEPTANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H16O
CH$EXACT_MASS: 128.12012
CH$SMILES: CCC(C)CC(=O)CC
CH$IUPAC: InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
CH$LINK: COMPTOX
DTXSID9047047
CH$LINK: INCHIKEY
PSBKJPTZCVYXSD-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:7822
AC$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: splash10-05i3-9000000000-dc6ec3b7c79e063d449c
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
15 1.77 18
26 2.79 28
27 40.38 404
28 3.88 39
29 83.71 837
30 1.64 16
39 19.87 199
40 1.26 13
41 35.8 358
42 12.25 123
43 90.71 907
44 2.62 26
51 1.22 12
53 3.08 31
54 1.19 12
55 11.29 113
56 4.88 49
57 99.99 999
58 2.9 29
69 1.97 20
71 72.64 726
72 59.88 599
73 15.75 158
99 46.99 470
100 2.59 26
128 13.55 136
129 1.29 13
//