MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010031
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010031
RECORD_TITLE: 6-HYDROXY-6-METHYL-2-HEPTANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KURARAY CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: 6-HYDROXY-6-METHYL-2-HEPTANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H16O2
CH$EXACT_MASS: 144.11503
CH$SMILES: CC(=O)CCCC(C)(C)O
CH$IUPAC: InChI=1S/C8H16O2/c1-7(9)5-4-6-8(2,3)10/h10H,4-6H2,1-3H3
CH$LINK: INCHIKEY
BDKJAPPUGXLAHC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50198805
AC$INSTRUMENT: JEOL JMS-D-300
AC$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$SPLASH: splash10-0a4i-9100000000-23ccde11e2779895c693
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
27 5.8 58
29 3.2 32
31 12.3 123
39 0.55 6
41 17.9 179
42 4.1 41
43 74.8 748
44 0.2 2
45 3.2 32
53 2.1 21
55 14.7 147
56 1.62 16
57 1.8 18
58 78.2 782
59 99.99 999
60 0.44 4
67 2.9 29
68 2.3 23
69 15.2 152
71 9.09 91
72 4.2 42
83 7.4 74
85 3.4 34
86 0.55 6
93 2.7 27
108 10.5 105
109 4.1 41
111 2.23 22
112 1.7 17
116 23.6 236
117 1.5 15
126 0.58 6
129 7.1 71
//
system version 2.2.6-SNAPSHOT