ACCESSION: MSBNK-Antwerp_Univ-METOX_N103007_EF88
RECORD_TITLE: Coenzyme Q10; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1272
AC$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 647.4601
MS$FOCUSED_ION: PRECURSOR_M/Z 863.6912
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 86970
MS$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$SPLASH: splash10-0002-1921100020-f7cdd5aa78cd7f3cf4a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0704 C6H9+ 1 81.0699 6.06
83.0852 C6H11+ 1 83.0855 -3.9
93.0696 C7H9+ 1 93.0699 -3.02
95.0852 C7H11+ 1 95.0855 -3.94
97.1 C7H13+ 1 97.1012 -12.3
109.0665 C7H9O+ 1 109.0648 16.02
109.1021 C8H13+ 1 109.1012 8.69
111.1169 C8H15+ 1 111.1168 0.57
121.1007 C9H13+ 1 121.1012 -4.07
123.1162 C9H15+ 1 123.1168 -5.12
133.099 C10H13+ 1 133.1012 -16.51
135.1169 C10H15+ 1 135.1168 0.81
137.1321 C10H17+ 1 137.1325 -3.03
149.1322 C11H17+ 1 149.1325 -1.92
151.149 C11H19+ 1 151.1481 5.84
159.1192 C12H15+ 1 159.1168 14.91
161.1316 C12H17+ 1 161.1325 -5.4
163.1477 C12H19+ 1 163.1481 -2.59
173.1352 C13H17+ 1 173.1325 16.01
175.1498 C13H19+ 1 175.1481 9.41
175.656 C2H87O4+ 1 175.6599 -21.85
179.2957 C9H39O2+ 1 179.2945 6.87
181.0864 C10H13O3+ 1 181.0859 2.42
182.0573 C9H10O4+ 1 182.0574 -0.59
187.1468 C14H19+ 1 187.1481 -7.17
189.1654 C14H21+ 1 189.1638 8.53
191.0684 C11H11O3+ 1 191.0703 -9.84
191.1063 C12H15O2+ 1 191.1067 -2.02
191.1782 C14H23+ 1 191.1794 -6.65
197.0805 C10H13O4+ 1 197.0808 -1.77
203.1806 C15H23+ 1 203.1794 5.55
205.0859 C12H13O3+ 1 205.0859 0.09
211.0945 C11H15O4+ 1 211.0965 -9.18
213.1597 C16H21+ 1 213.1638 -19.11
213.5023 C11H65O+ 1 213.503 -3.33
217.1975 C16H25+ 1 217.1951 11.22
223.0972 C12H15O4+ 1 223.0965 3.4
227.1797 C17H23+ 1 227.1794 1.31
230.1988 C17H26+ 1 230.2029 -17.91
231.099 C14H15O3+ 1 231.1016 -10.96
231.3816 C11H51O3+ 1 231.3833 -7.12
233.1179 C14H17O3+ 1 233.1172 3.02
235.097 C13H15O4+ 1 235.0965 2.14
237.1121 C13H17O4+ 1 237.1121 -0.09
249.1076 C14H17O4+ 1 249.1121 -18.24
257.1178 C16H17O3+ 1 257.1172 2.16
257.2246 C19H29+ 1 257.2264 -7.09
259.2408 C19H31+ 1 259.242 -4.78
261.1131 C15H17O4+ 1 261.1121 3.54
271.241 C20H31+ 1 271.242 -3.9
285.2565 C21H33+ 1 285.2577 -4.23
286.264 C21H34+ 1 286.2655 -5.3
295.2367 C22H31+ 1 295.242 -18.15
297.258 C22H33+ 1 297.2577 1.08
299.2706 C22H35+ 1 299.2733 -9.19
301.1389 C18H21O4+ 1 301.1434 -14.99
311.1586 C20H23O3+ 1 311.1642 -17.8
311.2719 C23H35+ 1 311.2733 -4.44
313.2835 C23H37+ 1 313.289 -17.38
317.182 C19H25O4+ 1 317.1747 22.81
323.2015 C22H27O2+ 1 323.2006 3.04
325.2822 C24H37+ 1 325.289 -20.87
327.2309 C22H31O2+ 1 327.2319 -2.84
329.1705 C20H25O4+ 1 329.1747 -12.74
341.2074 C22H29O3+ 1 341.2111 -10.89
345.2067 C21H29O4+ 1 345.206 1.97
367.3314 C27H43+ 1 367.3359 -12.38
371.2214 C23H31O4+ 1 371.2217 -0.72
373.241 C23H33O4+ 1 373.2373 9.73
386.2451 C24H34O4+ 1 386.2452 -0.07
393.3411 C25H45O3+ 1 393.3363 12.03
395.2658 C30H35+ 2 395.2733 -18.94
396.3726 C29H48+ 1 396.3751 -6.11
405.4336 C25H57O3+ 1 405.4302 8.28
407.359 C26H47O3+ 2 407.352 17.34
410.3839 C30H50+ 2 410.3907 -16.53
411.2595 C26H35O4+ 2 411.253 15.92
413.2641 C26H37O4+ 1 413.2686 -11.03
421.2638 C28H37O3+ 1 421.2737 -23.6
427.282 C27H39O4+ 1 427.2843 -5.27
433.3771 C32H49+ 2 433.3829 -13.32
435.2895 C29H39O3+ 1 435.2894 0.26
449.4146 C33H53+ 1 449.4142 1.01
451.3206 C30H43O3+ 1 451.3207 -0.11
461.4208 C34H53+ 1 461.4142 14.29
463.4281 C34H55+ 1 463.4298 -3.65
479.3104 C31H43O4+ 1 479.3156 -10.87
481.3243 C31H45O4+ 1 481.3312 -14.43
483.3367 C31H47O4+ 2 483.3469 -21.06
486.3512 C34H46O2+ 1 486.3492 4.07
505.325 C33H45O4+ 1 505.3312 -12.28
511.3735 C33H51O4+ 1 511.3782 -9.22
515.4565 C38H59+ 2 515.4611 -8.94
517.3662 C35H49O3+ 1 517.3676 -2.79
517.485 C35H65O2+ 1 517.4979 -24.96
533.5025 C39H65+ 2 533.5081 -10.42
549.3921 C36H53O4+ 1 549.3938 -3.24
557.5005 C41H65+ 2 557.5081 -13.5
561.3891 C37H53O4+ 1 561.3938 -8.53
579.4447 C38H59O4+ 2 579.4408 6.78
585.533 C43H69+ 2 585.5394 -10.94
586.5341 C39H70O3+ 2 586.5319 3.68
599.5546 C44H71+ 2 599.555 -0.74
611.5578 C45H71+ 1 611.555 4.6
615.3362 C45H43O2+ 2 615.3258 16.96
617.4581 C41H61O4+ 2 617.4564 2.7
624.4071 C42H56O4+ 2 624.4173 -16.4
629.4542 C42H61O4+ 1 629.4564 -3.5
646.4848 C46H62O2+ 2 646.4744 16.02
647.503 C43H67O4+ 2 647.5034 -0.64
653.6001 C48H77+ 2 653.602 -2.81
655.104 C48H15O4+ 2 655.0965 11.51
657.5043 C48H65O+ 1 657.503 2.01
667.5152 C46H67O3+ 2 667.5085 10.05
667.6147 C49H79+ 2 667.6176 -4.37
668.6316 C49H80+ 2 668.6255 9.26
698.5602 C48H74O3+ 1 698.5632 -4.34
699.516 C50H67O2+ 1 699.5136 3.45
735.5685 C51H75O3+ 2 735.5711 -3.5
765.5739 C52H77O4+ 2 765.5816 -10.16
781.6116 C53H81O4+ 2 781.6129 -1.77
813.6533 C58H85O2+ 1 813.6544 -1.37
817.6737 C58H89O2+ 1 817.6857 -14.73
831.6754 C58H87O3+ 1 831.665 12.58
835.6435 C57H87O4+ 1 835.6599 -19.66
835.6883 C58H91O3+ 1 835.6963 -9.56
845.6856 C59H89O3+ 1 845.6806 5.9
863.6906 C59H91O4+ 1 863.6912 -0.67
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
81.0704 229.8 31
83.0852 51.3 7
93.0696 100.1 13
95.0852 923.3 126
97.1 64.4 8
109.0665 149.1 20
109.1021 123.5 16
111.1169 98.7 13
121.1007 206.4 28
123.1162 138.2 18
133.099 74.1 10
135.1169 535.1 73
137.1321 51 7
149.1322 530.1 72
151.149 60 8
159.1192 190.9 26
161.1316 255.6 35
163.1477 273.9 37
173.1352 163 22
175.1498 259.1 35
175.656 39 5
179.2957 41.4 5
181.0864 206.3 28
182.0573 93.5 12
187.1468 101.5 13
189.1654 263 36
191.0684 30.7 4
191.1063 54.2 7
191.1782 82.2 11
197.0805 7274.5 999
203.1806 155.2 21
205.0859 124.9 17
211.0945 273.5 37
213.1597 117.1 16
213.5023 22.9 3
217.1975 30 4
223.0972 128.2 17
227.1797 86.4 11
230.1988 61 8
231.099 81.8 11
231.3816 53.7 7
233.1179 142.1 19
235.097 89.8 12
237.1121 197.4 27
249.1076 20.7 2
257.1178 97 13
257.2246 309.8 42
259.2408 107.6 14
261.1131 67.6 9
271.241 177.3 24
285.2565 138.8 19
286.264 111.7 15
295.2367 74 10
297.258 94.8 13
299.2706 143.1 19
301.1389 60.3 8
311.1586 42.7 5
311.2719 60.8 8
313.2835 75.6 10
317.182 122.3 16
323.2015 33 4
325.2822 143.8 19
327.2309 91.4 12
329.1705 104.6 14
341.2074 116.7 16
345.2067 132.4 18
367.3314 142.7 19
371.2214 129.9 17
373.241 27.8 3
386.2451 80 10
393.3411 120.6 16
395.2658 74 10
396.3726 40.8 5
405.4336 119.1 16
407.359 23.2 3
410.3839 84.3 11
411.2595 98.4 13
413.2641 176.1 24
421.2638 75.1 10
427.282 67.2 9
433.3771 47.2 6
435.2895 50.1 6
449.4146 30.5 4
451.3206 114.7 15
461.4208 19.3 2
463.4281 26.7 3
479.3104 73.2 10
481.3243 101.9 13
483.3367 67.4 9
486.3512 101.9 13
505.325 66 9
511.3735 49.6 6
515.4565 41 5
517.3662 34.4 4
517.485 93.1 12
533.5025 22.5 3
549.3921 23.3 3
557.5005 64 8
561.3891 209.9 28
579.4447 85.2 11
585.533 64.8 8
586.5341 34.2 4
599.5546 34 4
611.5578 61.4 8
615.3362 40.5 5
617.4581 33.3 4
624.4071 74.4 10
629.4542 124.3 17
646.4848 30.5 4
647.503 85.4 11
653.6001 111.5 15
655.104 36.4 4
657.5043 18 2
667.5152 101.1 13
667.6147 315.3 43
668.6316 32.2 4
698.5602 52 7
699.516 52 7
735.5685 162.7 22
765.5739 39.2 5
781.6116 51.4 7
813.6533 46.4 6
817.6737 69 9
831.6754 202.1 27
835.6435 104.6 14
835.6883 56.3 7
845.6856 146.2 20
863.6906 2743.3 376
//
