ACCESSION: MSBNK-Antwerp_Univ-METOX_N103016_2347
RECORD_TITLE: Coenzyme Q10; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1030
CH$NAME: Coenzyme Q10
CH$NAME: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C59H90O4
CH$EXACT_MASS: 862.6839
CH$SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=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: CAS
303-98-0
CH$LINK: CHEBI
46245
CH$LINK: KEGG
C11378
CH$LINK: LIPIDMAPS
LMPR02010001
CH$LINK: PUBCHEM
CID:5281915
CH$LINK: INCHIKEY
ACTIUHUUMQJHFO-UPTCCGCDSA-N
CH$LINK: CHEMSPIDER
4445197
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 151-889
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.298 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 647.4602
MS$FOCUSED_ION: PRECURSOR_M/Z 885.6731
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 66128
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1
PK$SPLASH: splash10-000i-0000000090-7705f7c6a2f468b89c3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
151.1355 C7H19O3+ 1 151.1329 17.38
240.0754 C13H13NaO3+ 2 240.0757 -1.08
257.078 C13H14NaO4+ 2 257.0784 -1.48
271.0906 C14H16NaO4+ 2 271.0941 -12.7
325.1338 C18H22NaO4+ 1 325.141 -22.31
340.1602 C19H25NaO4+ 2 340.1645 -12.57
341.1668 C19H26NaO4+ 2 341.1723 -16.11
408.2229 C24H33NaO4+ 2 408.2271 -10.3
581.3992 C40H53O3+ 3 581.3989 0.54
680.479 C46H64O4+ 4 680.4799 -1.28
744.1995 C55H29NaO2+ 3 744.206 -8.64
885.673 C59H90NaO4+ 1 885.6731 -0.1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
151.1355 75.9 6
240.0754 105.8 8
257.078 201.2 16
271.0906 39.5 3
325.1338 91.6 7
340.1602 142 11
341.1668 61.2 4
408.2229 185.8 15
581.3992 62.4 5
680.479 92 7
744.1995 58.8 4
885.673 12343.1 999
//
