MassBank Record: MSBNK-Kyoto_Univ-CA000184
ACCESSION: MSBNK-Kyoto_Univ-CA000184
RECORD_TITLE: Coenzyme Q10; FAB-EBEB; MS2; m/z: 869.70; [M+Li]*+
DATE: 2016.01.19 (Created 2007.03.15, modified 2011.05.06)
AUTHORS: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
LICENSE: CC BY-SA
CH$NAME: Coenzyme Q10
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C59H90O4
CH$EXACT_MASS: 862.68391
CH$SMILES: C(CC=C(CCC=C(C)CCC=C(C)C)C)C(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCc(c(C)1)c(c(OC)c(OC)c1=O)=O)C)C)C)C)C)C
CH$IUPAC: InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
CH$LINK: CHEBI
46245
CH$LINK: CHEMSPIDER
4445197
CH$LINK: KEGG
C11378 D01065
CH$LINK: LIPIDMAPS
LMPR02010001
CH$LINK: PUBCHEM
CID:5281915
CH$LINK: INCHIKEY
ACTIUHUUMQJHFO-UPTCCGCDSA-N
CH$LINK: COMPTOX
DTXSID6046054
AC$INSTRUMENT: JMS-HX/HX 110A, JEOL
AC$INSTRUMENT_TYPE: FAB-EBEB
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ATOM_GUN_CURRENT 5 mA
AC$MASS_SPECTROMETRY: BOMBARDMENT 6 kV xenon
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 3 kV
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: GAS_PRESSURE adjust to attenuate the intensity of the precursor ion by 30 %
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA
AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel
MS$FOCUSED_ION: BASE_PEAK 869.6019
MS$FOCUSED_ION: PRECURSOR_M/Z 869.70
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Li]+*
PK$SPLASH: splash10-014i-0010000090-d62ba4fc6302f1faa7f9
PK$NUM_PEAK: 828
PK$PEAK: m/z int. rel.int.
6.0033 0.02 0
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//
