ACCESSION: MSBNK-Antwerp_Univ-METOX_N103007_F638
RECORD_TITLE: Coenzyme Q10; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1300
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.325 min
AC$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 647.4607
MS$FOCUSED_ION: PRECURSOR_M/Z 863.6912
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 92207
MS$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$SPLASH: splash10-03dj-0911101070-5c4ccdd7134e19bbdf96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0714 C6H9+ 1 81.0699 18.53
95.0852 C7H11+ 1 95.0855 -3.76
107.0863 C8H11+ 1 107.0855 7.63
109.1023 C8H13+ 1 109.1012 10.18
123.1162 C9H15+ 1 123.1168 -5.27
135.1172 C10H15+ 1 135.1168 2.81
137.1329 C10H17+ 1 137.1325 2.77
145.1 C11H13+ 1 145.1012 -8.13
147.1157 C11H15+ 1 147.1168 -7.62
149.1328 C11H17+ 1 149.1325 1.93
163.15 C12H19+ 1 163.1481 11.58
165.1643 C12H21+ 1 165.1638 3.2
181.0872 C10H13O3+ 1 181.0859 6.84
187.1491 C14H19+ 1 187.1481 4.94
191.1756 C14H23+ 1 191.1794 -20.12
197.0815 C10H13O4+ 1 197.0808 3.33
198.0846 C10H14O4+ 1 198.0887 -20.27
203.1783 C15H23+ 1 203.1794 -5.63
211.096 C11H15O4+ 1 211.0965 -2.37
215.1765 C16H23+ 1 215.1794 -13.78
217.1911 C16H25+ 1 217.1951 -18.29
218.1994 C16H26+ 1 218.2029 -16
231.2082 C17H27+ 1 231.2107 -10.79
235.0931 C13H15O4+ 1 235.0965 -14.54
237.112 C13H17O4+ 1 237.1121 -0.43
247.2415 C18H31+ 1 247.242 -2.05
251.1235 C14H19O4+ 1 251.1278 -16.96
259.2393 C19H31+ 1 259.242 -10.59
273.3781 C16H49O2+ 1 273.3727 19.56
275.1249 C16H19O4+ 1 275.1278 -10.61
285.2618 C21H33+ 1 285.2577 14.41
293.1712 C17H25O4+ 1 293.1747 -12.21
298.2606 C22H34+ 1 298.2655 -16.41
299.268 C22H35+ 1 299.2733 -17.77
301.18 C19H25O3+ 1 301.1798 0.54
301.2847 C22H37+ 1 301.289 -14.3
304.1643 C18H24O4+ 1 304.1669 -8.74
313.2874 C23H37+ 1 313.289 -4.98
327.3037 C24H39+ 1 327.3046 -2.8
333.2096 C20H29O4+ 1 333.206 10.7
337.2815 C25H37+ 2 337.289 -22.18
341.2158 C22H29O3+ 1 341.2111 13.74
353.3144 C26H41+ 1 353.3203 -16.7
367.2317 C24H31O3+ 1 367.2268 13.43
367.3328 C27H43+ 1 367.3359 -8.46
369.2043 C23H29O4+ 1 369.206 -4.64
371.2273 C23H31O4+ 1 371.2217 15.01
381.2421 C25H33O3+ 1 381.2424 -0.73
395.3719 C29H47+ 1 395.3672 11.71
409.2717 C27H37O3+ 1 409.2737 -4.99
409.3839 C30H49+ 1 409.3829 2.47
419.2965 C29H39O2+ 1 419.2945 4.77
421.3836 C31H49+ 1 421.3829 1.63
423.4058 C31H51+ 1 423.3985 17.29
427.275 C27H39O4+ 1 427.2843 -21.79
428.2777 C30H36O2+ 1 428.271 15.74
429.3521 C32H45+ 1 429.3516 1.17
439.2781 C28H39O4+ 1 439.2843 -14.1
441.2943 C28H41O4+ 1 441.2999 -12.83
450.426 C33H54+ 1 450.422 8.83
453.3077 C33H41O+ 2 453.3152 -16.48
461.4109 C34H53+ 1 461.4142 -7.01
490.3365 C33H46O3+ 1 490.3441 -15.61
509.3537 C33H49O4+ 2 509.3625 -17.37
511.372 C33H51O4+ 1 511.3782 -12.19
517.4786 C38H61+ 1 517.4768 3.52
521.3616 C34H49O4+ 1 521.3625 -1.79
531.4865 C39H63+ 2 531.4924 -11.19
553.4183 C36H57O4+ 1 553.4251 -12.37
555.4925 C41H63+ 1 555.4924 0.14
571.5223 C42H67+ 2 571.5237 -2.5
573.3966 C38H53O4+ 2 573.3938 4.89
577.4305 C38H57O4+ 2 577.4251 9.34
591.4374 C39H59O4+ 1 591.4408 -5.74
599.5601 C44H71+ 1 599.555 8.49
603.4434 C40H59O4+ 2 603.4408 4.41
611.5525 C45H71+ 2 611.555 -4.12
614.5706 C41H74O3+ 2 614.5632 12
615.4746 C42H63O3+ 1 615.4772 -4.14
627.4805 C43H63O3+ 2 627.4772 5.31
633.4887 C42H65O4+ 2 633.4877 1.52
639.4702 C44H63O3+ 2 639.4772 -10.91
643.4655 C43H63O4+ 2 643.4721 -10.2
647.4953 C43H67O4+ 2 647.5034 -12.47
665.6007 C49H77+ 2 665.602 -1.96
667.6158 C49H79+ 2 667.6176 -2.76
671.4984 C45H67O4+ 2 671.5034 -7.48
680.6181 C50H80+ 2 680.6255 -10.84
686.5081 C49H66O2+ 1 686.5057 3.51
713.5453 C48H73O4+ 2 713.5503 -7.09
781.6102 C53H81O4+ 3 781.6129 -3.52
793.6044 C54H81O4+ 2 793.6129 -10.81
796.6344 C54H84O4+ 3 796.6364 -2.48
807.6342 C55H83O4+ 2 807.6286 6.91
813.6552 C58H85O2+ 1 813.6544 0.95
822.6381 C59H82O2+ 2 822.6309 8.68
831.6529 C58H87O3+ 1 831.665 -14.5
832.6801 C58H88O3+ 1 832.6728 8.78
845.6771 C59H89O3+ 1 845.6806 -4.14
846.6882 C59H90O3+ 1 846.6884 -0.26
863.6908 C59H91O4+ 1 863.6912 -0.5
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
81.0714 245.7 39
95.0852 279.2 45
107.0863 52.5 8
109.1023 345.1 55
123.1162 250.6 40
135.1172 67.2 10
137.1329 118 19
145.1 27.5 4
147.1157 39 6
149.1328 548.7 88
163.15 247.8 40
165.1643 73.9 11
181.0872 54.3 8
187.1491 72.2 11
191.1756 102.3 16
197.0815 5815.7 940
198.0846 229.1 37
203.1783 173.4 28
211.096 127.3 20
215.1765 66.4 10
217.1911 89.9 14
218.1994 54.2 8
231.2082 54.1 8
235.0931 54.7 8
237.112 195 31
247.2415 215.3 34
251.1235 25.8 4
259.2393 48 7
273.3781 36.4 5
275.1249 43.8 7
285.2618 92.8 15
293.1712 83.3 13
298.2606 91 14
299.268 67.5 10
301.18 75.5 12
301.2847 60.4 9
304.1643 61.1 9
313.2874 136.1 22
327.3037 224.5 36
333.2096 192.9 31
337.2815 58.6 9
341.2158 108.6 17
353.3144 81.8 13
367.2317 36.5 5
367.3328 104 16
369.2043 31 5
371.2273 204.5 33
381.2421 60.5 9
395.3719 56.3 9
409.2717 119 19
409.3839 311.4 50
419.2965 35.5 5
421.3836 192.6 31
423.4058 65.2 10
427.275 76.1 12
428.2777 35.8 5
429.3521 68.7 11
439.2781 93.5 15
441.2943 23.5 3
450.426 128 20
453.3077 94.6 15
461.4109 103.5 16
490.3365 150.4 24
509.3537 73.3 11
511.372 111.2 17
517.4786 95.3 15
521.3616 89.4 14
531.4865 24.2 3
553.4183 121.6 19
555.4925 122.2 19
571.5223 36.7 5
573.3966 54.6 8
577.4305 28.4 4
591.4374 69 11
599.5601 60.6 9
603.4434 107 17
611.5525 100.9 16
614.5706 82.9 13
615.4746 80.2 12
627.4805 73.4 11
633.4887 55 8
639.4702 91.7 14
643.4655 57.1 9
647.4953 70.6 11
665.6007 90.3 14
667.6158 313.1 50
671.4984 89.1 14
680.6181 70.7 11
686.5081 22.5 3
713.5453 128.8 20
781.6102 216.6 35
793.6044 45.9 7
796.6344 33.9 5
807.6342 104.8 16
813.6552 30.2 4
822.6381 148.7 24
831.6529 111.7 18
832.6801 113.6 18
845.6771 234.1 37
846.6882 62.8 10
863.6908 6176.3 999
//
