MassBank Record: MSBNK-Kyoto_Univ-CA000183
ACCESSION: MSBNK-Kyoto_Univ-CA000183
RECORD_TITLE: Ubiquinone 30; FAB-EBEB; MS2; m/z: 597.45; [M+Li]*+
DATE: 2016.01.19 (Created 2007.03.15, modified 2011.05.10)
AUTHORS: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
LICENSE: CC BY-SA
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000183.jpg
CH$NAME: Ubiquinone 30
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C39H58O4
CH$EXACT_MASS: 590.43351
CH$SMILES: c(C)(c1=O)c(CC=C(C)CCC=C(C)CCC=C(CCC=C(CCC=C(C)CCC=C(C)C)C)C)c(=O)c(OC)c(OC)1
CH$IUPAC: InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+
CH$LINK: CHEBI
52971
CH$LINK: CHEMSPIDER
4446657
CH$LINK: LIPIDMAPS
LMPR02010002
CH$LINK: PUBCHEM
CID:5283544
CH$LINK: INCHIKEY
GXNFPEOUKFOTKY-LPHQIWJTSA-N
AC$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+LiI
AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel
MS$FOCUSED_ION: BASE_PEAK 597.5869
MS$FOCUSED_ION: PRECURSOR_M/Z 597.45
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Li]+*
PK$SPLASH: splash10-0002-1371090000-07c31244f0ca06aeed0b
PK$NUM_PEAK: 755
PK$PEAK: m/z int. rel.int.
0.3859 0.01 0
2.8607 0.02 0
6.0255 0.09 1
7.0255 2.03 20
7.8655 0.03 0
14.0542 0.01 0
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16.9790 0.02 0
22.0600 0.01 0
25.0262 0.03 0
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27.0410 0.22 2
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42.0600 0.05 0
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54.0431 0.09 1
55.0688 0.81 8
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69.0842 5.39 54
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563.8065 0.24 2
565.6930 1.37 14
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567.6346 3.89 39
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576.8765 0.28 3
579.7291 1.09 11
581.6304 5.68 57
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583.6329 0.93 9
597.5869 99.97 999
598.9595 4.65 46
600.2889 1.54 15
601.1674 0.79 8
602.4233 0.46 5
603.3034 0.27 3
//
