ACCESSION: MSBNK-Antwerp_Univ-METOX_N103021_02B7
RECORD_TITLE: Coenzyme Q10; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+NH4]+
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1464
AC$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$FOCUSED_ION: PRECURSOR_M/Z 880.7177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 191191
MS$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$SPLASH: splash10-0002-1931000000-d97a704808c58a8f7ab8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0547 C6H7+ 1 79.0542 5.43
81.0703 C6H9+ 1 81.0699 5.29
83.0842 C6H11+ 1 83.0855 -15.7
93.068 C7H9+ 1 93.0699 -19.65
95.0854 C7H11+ 1 95.0855 -1.49
97.1013 C7H13+ 1 97.1012 1.38
105.0687 C8H9+ 1 105.0699 -10.93
109.1004 C8H13+ 1 109.1012 -7.43
117.0699 C9H9+ 1 117.0699 0.34
119.0856 C9H11+ 1 119.0855 0.99
120.0922 C9H12+ 1 120.0934 -9.52
121.1006 C9H13+ 1 121.1012 -5.15
123.1165 C9H15+ 1 123.1168 -2.5
125.1301 C9H17+ 1 125.1325 -18.62
133.1022 C10H13+ 1 133.1012 7.36
135.1163 C10H15+ 1 135.1168 -3.92
135.3589 C6H47O+ 1 135.3621 -23.99
137.1326 C10H17+ 1 137.1325 1.21
143.0886 C11H11+ 1 143.0855 21.43
145.0627 C10H9O+ 1 145.0648 -14.52
145.0993 C11H13+ 1 145.1012 -12.81
147.1168 C11H15+ 1 147.1168 -0.08
149.1322 C11H17+ 1 149.1325 -1.79
150.1313 C10H16N+ 1 150.1277 23.66
151.0749 C9H11O2+ 1 151.0754 -2.93
158.074 C11H10O+ 1 158.0726 9.06
159.1165 C12H15+ 1 159.1168 -1.92
161.1302 C12H17+ 1 161.1325 -13.87
163.148 C12H19+ 1 163.1481 -0.75
165.0549 C9H9O3+ 2 165.0546 1.44
165.1663 C12H21+ 1 165.1638 15.57
167.0707 C9H11O3+ 2 167.0703 2.43
169.0725 C8H11NO3+ 1 169.0733 -5.29
170.0852 C8H12NO3+ 1 170.0812 23.64
171.0642 C8H11O4+ 2 171.0652 -5.57
171.1138 C13H15+ 1 171.1168 -17.57
173.0592 C11H9O2+ 1 173.0597 -3.12
173.0956 C12H13O+ 1 173.0961 -2.56
173.1324 C13H17+ 1 173.1325 -0.28
173.2454 C9H33O2+ 1 173.2475 -12.16
175.1472 C13H19+ 1 175.1481 -5.3
177.0886 C11H13O2+ 1 177.091 -13.48
177.1637 C13H21+ 1 177.1638 -0.44
179.1772 C13H23+ 1 179.1794 -12.65
181.0867 C10H13O3+ 2 181.0859 4.4
183.1156 C14H15+ 1 183.1168 -6.97
184.1206 C14H16+ 1 184.1247 -21.85
187.1491 C14H19+ 1 187.1481 5.05
189.0556 C11H9O3+ 2 189.0546 4.98
189.0882 C12H13O2+ 1 189.091 -14.8
189.163 C14H21+ 1 189.1638 -4.35
191.0716 C14H9N+ 2 191.073 -7
191.181 C14H23+ 1 191.1794 8.19
192.0756 C11H12O3+ 1 192.0781 -13.03
193.0453 C10H9O4+ 1 193.0495 -21.85
195.0994 C11H15O3+ 2 195.1016 -11.04
197.0808 C10H13O4+ 2 197.0808 -0.28
198.084 C10H14O4+ 1 198.0887 -23.44
199.0732 C13H11O2+ 1 199.0754 -11.06
199.1469 C15H19+ 1 199.1481 -5.96
201.1648 C15H21+ 1 201.1638 5.01
203.109 C13H15O2+ 1 203.1067 11.76
203.1792 C15H23+ 1 203.1794 -1.2
203.7317 C8H93N+ 1 203.7303 6.96
204.179 C14H22N+ 1 204.1747 21.23
205.083 C12H13O3+ 1 205.0859 -14.12
205.1942 C15H25+ 1 205.1951 -4.05
208.0698 C11H12O4+ 1 208.073 -15.37
209.114 C12H17O3+ 1 209.1172 -15.29
211.095 C11H15O4+ 2 211.0965 -7.12
213.0741 C17H9+ 2 213.0699 19.94
215.181 C16H23+ 1 215.1794 7.29
217.1948 C16H25+ 1 217.1951 -1.37
218.0959 C16H12N+ 2 218.0964 -2.43
219.0983 C13H15O3+ 1 219.1016 -14.73
220.104 C13H16O3+ 1 220.1094 -24.7
221.1178 C13H17O3+ 2 221.1172 2.41
222.0909 C15H12NO+ 2 222.0913 -1.92
223.0965 C12H15O4+ 2 223.0965 -0.12
229.1214 C15H17O2+ 1 229.1223 -4
229.1961 C17H25+ 1 229.1951 4.25
231.1016 C14H15O3+ 2 231.1016 0.17
231.1394 C15H19O2+ 1 231.138 6.32
231.2122 C17H27+ 1 231.2107 6.53
235.0951 C13H15O4+ 2 235.0965 -5.94
235.1331 C14H19O3+ 2 235.1329 0.92
236.3336 C15H42N+ 2 236.3312 10.27
237.1126 C13H17O4+ 2 237.1121 2.17
237.1662 C18H21+ 1 237.1638 10.27
238.116 C13H18O4+ 1 238.12 -16.48
241.1167 C16H17O2+ 1 241.1223 -23.32
241.1945 C18H25+ 1 241.1951 -2.44
243.2069 C18H27+ 1 243.2107 -15.92
245.1168 C15H17O3+ 2 245.1172 -1.82
245.2236 C18H29+ 1 245.2264 -11.39
247.132 C15H19O3+ 2 247.1329 -3.44
247.2389 C18H31+ 1 247.242 -12.74
249.1098 C14H17O4+ 2 249.1121 -9.33
251.126 C14H19O4+ 2 251.1278 -6.92
253.1223 C17H17O2+ 1 253.1223 -0.12
255.1388 C17H19O2+ 1 255.138 3.22
255.1777 C18H23O+ 2 255.1743 13.28
255.2092 C19H27+ 1 255.2107 -5.95
257.1527 C17H21O2+ 1 257.1536 -3.37
257.2272 C19H29+ 1 257.2264 3.25
258.229 C19H30+ 1 258.2342 -20.25
259.2389 C19H31+ 1 259.242 -11.99
261.1246 C19H17O+ 1 261.1274 -10.8
263.1241 C15H19O4+ 2 263.1278 -13.97
267.138 C18H19O2+ 1 267.138 0.03
268.138 C17H18NO2+ 1 268.1332 17.73
269.1569 C18H21O2+ 2 269.1536 12.12
269.2201 C20H29+ 2 269.2264 -23.34
271.2384 C20H31+ 1 271.242 -13.21
273.1879 C18H25O2+ 2 273.1849 10.93
273.2571 C20H33+ 1 273.2577 -2.22
273.5761 C11H77O4+ 1 273.5816 -20.11
275.1281 C16H19O4+ 2 275.1278 1.12
275.1675 C20H21N+ 2 275.1669 2.49
275.2339 C19H31O+ 1 275.2369 -10.96
277.1466 C19H19NO+ 2 277.1461 1.75
279.1519 C15H21NO4+ 1 279.1465 19.28
281.2265 C21H29+ 1 281.2264 0.51
284.251 C21H32+ 1 284.2499 4.1
285.1461 C18H21O3+ 2 285.1485 -8.58
285.1839 C19H25O2+ 1 285.1849 -3.57
285.2593 C21H33+ 2 285.2577 5.79
286.1527 C18H22O3+ 2 286.1563 -12.77
287.1661 C21H21N+ 2 287.1669 -2.48
287.2701 C21H35+ 1 287.2733 -11.15
288.1637 C17H22NO3+ 1 288.1594 14.85
289.1463 C20H19NO+ 2 289.1461 0.61
289.1815 C21H23N+ 2 289.1825 -3.54
289.2836 C21H37+ 2 289.289 -18.6
291.1609 C20H21NO+ 2 291.1618 -3.02
295.2418 C22H31+ 1 295.242 -0.72
297.2632 C18H35NO2+ 2 297.2662 -10.24
298.2573 C21H32N+ 2 298.2529 14.77
299.1607 C19H23O3+ 2 299.1642 -11.55
299.2777 C18H37NO2+ 2 299.2819 -13.89
302.181 C18H24NO3+ 2 302.1751 19.67
303.1564 C18H23O4+ 2 303.1591 -8.94
303.1931 C19H27O3+ 2 303.1955 -7.78
305.1751 C18H25O4+ 2 305.1747 1.23
307.2401 C23H31+ 1 307.242 -6.16
311.2739 C23H35+ 1 311.2733 1.98
313.179 C20H25O3+ 2 313.1798 -2.59
313.292 C23H37+ 2 313.289 9.74
319.1953 C22H25NO+ 2 319.1931 7.15
319.2327 C23H29N+ 2 319.2295 10.24
321.1786 C22H25O2+ 2 321.1849 -19.52
321.2564 C24H33+ 1 321.2577 -3.85
325.209 C21H27NO2+ 2 325.2036 16.65
325.2862 C24H37+ 1 325.289 -8.44
327.1956 C21H27O3+ 2 327.1955 0.39
329.3168 C24H41+ 1 329.3203 -10.65
337.2883 C25H37+ 1 337.289 -2.04
341.2063 C22H29O3+ 3 341.2111 -14.18
341.2446 C23H33O2+ 1 341.2475 -8.58
341.3153 C25H41+ 2 341.3203 -14.66
345.2078 C24H27NO+ 2 345.2087 -2.6
351.3036 C26H39+ 1 351.3046 -2.94
353.2424 C24H33O2+ 2 353.2475 -14.42
353.3245 C26H41+ 2 353.3203 12.08
355.2221 C23H31O3+ 3 355.2268 -13.28
357.2033 C22H29O4+ 2 357.206 -7.57
365.3204 C27H41+ 2 365.3203 0.2
367.3391 C27H43+ 2 367.3359 8.6
368.2364 C27H30N+ 2 368.2373 -2.29
369.2133 C26H27NO+ 3 369.2087 12.44
369.2499 C27H31N+ 3 369.2451 13.03
371.2229 C23H31O4+ 2 371.2217 3.33
371.2558 C24H35O3+ 2 371.2581 -6.24
373.2374 C23H33O4+ 2 373.2373 0.12
379.3274 C27H41N+ 3 379.3234 10.65
381.2384 C25H33O3+ 3 381.2424 -10.51
383.3682 C28H47+ 2 383.3672 2.43
391.3294 C28H41N+ 3 391.3234 15.48
409.3835 C30H49+ 2 409.3829 1.55
410.3865 C30H50+ 2 410.3907 -10.22
411.2467 C25H33NO4+ 3 411.2404 15.21
413.2652 C26H37O4+ 3 413.2686 -8.2
423.2842 C28H39O3+ 3 423.2894 -12.13
433.279 C32H35N+ 3 433.2764 5.96
435.287 C29H39O3+ 3 435.2894 -5.4
435.3988 C32H51+ 2 435.3985 0.66
436.3921 C28H52O3+ 2 436.3911 2.29
445.3758 C32H47N+ 3 445.3703 12.42
447.3924 C33H51+ 3 447.3985 -13.81
449.3057 C30H41O3+ 2 449.305 1.57
461.4061 C33H51N+ 3 461.4016 9.66
464.434 C34H56+ 3 464.4377 -7.89
465.2921 C29H39NO4+ 3 465.2874 10.1
467.188 C33H25NO2+ 1 467.188 -0.02
467.323 C33H41NO+ 3 467.3183 10.21
468.3156 C29H42NO4+ 3 468.3108 10.08
475.4179 C34H53N+ 2 475.4173 1.35
477.299 C31H41O4+ 3 477.2999 -1.95
477.3323 C32H45O3+ 3 477.3363 -8.37
477.4474 C35H57+ 2 477.4455 4.11
498.2795 C36H36NO+ 3 498.2791 0.63
503.4611 C37H59+ 3 503.4611 0
505.3643 C34H49O3+ 3 505.3676 -6.56
509.3647 C36H47NO+ 2 509.3652 -1.07
525.4071 C38H53O+ 3 525.4091 -3.71
533.3629 C35H49O4+ 3 533.3625 0.61
534.3688 C35H50O4+ 3 534.3704 -2.89
536.3761 C34H50NO4+ 4 536.3734 4.94
545.3953 C37H53O3+ 3 545.3989 -6.7
570.5019 C38H66O3+ 4 570.5006 2.17
577.4224 C38H57O4+ 3 577.4251 -4.82
578.432 C38H58O4+ 3 578.433 -1.69
585.5381 C43H69+ 4 585.5394 -2.18
591.4421 C42H57NO+ 4 591.4435 -2.23
591.4759 C40H63O3+ 3 591.4772 -2.12
597.5231 C40H69O3+ 3 597.5241 -1.65
603.4477 C43H57NO+ 3 603.4435 7
616.4834 C42H64O3+ 3 616.485 -2.52
635.4578 C48H59+ 4 635.4611 -5.32
659.4975 C44H67O4+ 4 659.5034 -8.87
667.6139 C49H79+ 4 667.6176 -5.58
680.5011 C46H66NO3+ 3 680.5037 -3.84
699.5345 C47H71O4+ 4 699.5347 -0.32
708.5364 C48H70NO3+ 4 708.535 1.94
727.5626 C49H75O4+ 4 727.566 -4.7
739.5723 C53H73NO+ 4 739.5687 4.9
783.5847 C59H75+ 4 783.5863 -2.06
832.6733 C58H88O3+ 2 832.6728 0.54
863.6905 C59H91O4+ 2 863.6912 -0.79
864.686 C58H90NO4+ 2 864.6864 -0.5
PK$NUM_PEAK: 230
PK$PEAK: m/z int. rel.int.
79.0547 140.1 11
81.0703 1550.4 126
83.0842 44.1 3
93.068 336 27
95.0854 1797.5 146
97.1013 719.9 58
105.0687 227.7 18
109.1004 2211 180
117.0699 343.1 28
119.0856 363.8 29
120.0922 84.1 6
121.1006 916.4 74
123.1165 617 50
125.1301 85 6
133.1022 437.9 35
135.1163 965.9 78
135.3589 73.1 5
137.1326 475.1 38
143.0886 50.6 4
145.0627 233.9 19
145.0993 137.1 11
147.1168 476.4 38
149.1322 800.2 65
150.1313 77.5 6
151.0749 329.1 26
158.074 49 4
159.1165 216.9 17
161.1302 478.8 39
163.148 1306.8 106
165.0549 66.8 5
165.1663 52.3 4
167.0707 135.2 11
169.0725 143.5 11
170.0852 62.3 5
171.0642 160.7 13
171.1138 165.6 13
173.0592 86 7
173.0956 92.6 7
173.1324 200.3 16
173.2454 38.2 3
175.1472 675.8 55
177.0886 250.2 20
177.1637 872.2 71
179.1772 214.9 17
181.0867 458.2 37
183.1156 81 6
184.1206 39.3 3
187.1491 81.3 6
189.0556 142.1 11
189.0882 53.1 4
189.163 758.9 62
191.0716 191.7 15
191.181 163.3 13
192.0756 69.2 5
193.0453 136.5 11
195.0994 350.8 28
197.0808 12226.4 999
198.084 1216.7 99
199.0732 214.3 17
199.1469 28.1 2
201.1648 247.3 20
203.109 183.5 14
203.1792 158.3 12
203.7317 39.8 3
204.179 83 6
205.083 76.1 6
205.1942 141.4 11
208.0698 70.3 5
209.114 63.5 5
211.095 345.5 28
213.0741 95.6 7
215.181 210.5 17
217.1948 663.1 54
218.0959 131.5 10
219.0983 231 18
220.104 152.3 12
221.1178 215.2 17
222.0909 60.2 4
223.0965 78.3 6
229.1214 105.6 8
229.1961 262.3 21
231.1016 798.7 65
231.1394 90 7
231.2122 224.8 18
235.0951 312.2 25
235.1331 258.7 21
236.3336 48.4 3
237.1126 759.9 62
237.1662 134.8 11
238.116 96.3 7
241.1167 73.5 6
241.1945 111.2 9
243.2069 79.6 6
245.1168 225.3 18
245.2236 101 8
247.132 317.4 25
247.2389 153.6 12
249.1098 43.3 3
251.126 347.3 28
253.1223 131.6 10
255.1388 230.1 18
255.1777 43.1 3
255.2092 349.1 28
257.1527 247.7 20
257.2272 260.1 21
258.229 111.2 9
259.2389 224.7 18
261.1246 101.7 8
263.1241 147.5 12
267.138 87.2 7
268.138 177.9 14
269.1569 127.1 10
269.2201 40.6 3
271.2384 291.8 23
273.1879 40.3 3
273.2571 79.2 6
273.5761 73.5 6
275.1281 96.3 7
275.1675 146.2 11
275.2339 25.4 2
277.1466 78 6
279.1519 48.8 3
281.2265 131 10
284.251 52.2 4
285.1461 389.3 31
285.1839 88.6 7
285.2593 79.2 6
286.1527 27 2
287.1661 267.8 21
287.2701 90.8 7
288.1637 60.8 4
289.1463 47.5 3
289.1815 45.4 3
289.2836 115 9
291.1609 85 6
295.2418 53.6 4
297.2632 80.5 6
298.2573 86.5 7
299.1607 274 22
299.2777 203 16
302.181 114.8 9
303.1564 40.4 3
303.1931 62.2 5
305.1751 81.1 6
307.2401 109.8 8
311.2739 136.6 11
313.179 215.3 17
313.292 121.2 9
319.1953 256 20
319.2327 40.4 3
321.1786 56 4
321.2564 46.6 3
325.209 70.4 5
325.2862 109 8
327.1956 110.4 9
329.3168 60.2 4
337.2883 93.6 7
341.2063 47.2 3
341.2446 52 4
341.3153 200 16
345.2078 27.2 2
351.3036 64.9 5
353.2424 107.5 8
353.3245 41.6 3
355.2221 39.5 3
357.2033 98 8
365.3204 100.3 8
367.3391 55 4
368.2364 76.1 6
369.2133 35 2
369.2499 58.1 4
371.2229 150 12
371.2558 76.9 6
373.2374 296.7 24
379.3274 51.6 4
381.2384 127.1 10
383.3682 191.2 15
391.3294 132.2 10
409.3835 49 4
410.3865 120 9
411.2467 51.8 4
413.2652 58 4
423.2842 147.9 12
433.279 29.8 2
435.287 119.8 9
435.3988 60.1 4
436.3921 31.7 2
445.3758 69.2 5
447.3924 112.6 9
449.3057 147.3 12
461.4061 104.8 8
464.434 55.4 4
465.2921 56 4
467.188 113.3 9
467.323 112 9
468.3156 107.6 8
475.4179 90.5 7
477.299 47.6 3
477.3323 71.8 5
477.4474 212.7 17
498.2795 166.8 13
503.4611 57.4 4
505.3643 75.2 6
509.3647 65.1 5
525.4071 35.1 2
533.3629 23 1
534.3688 40 3
536.3761 56 4
545.3953 48.2 3
570.5019 91.8 7
577.4224 132.9 10
578.432 29.1 2
585.5381 27.6 2
591.4421 36 2
591.4759 24.8 2
597.5231 60.8 4
603.4477 69.9 5
616.4834 62 5
635.4578 58 4
659.4975 38.2 3
667.6139 67.4 5
680.5011 114.6 9
699.5345 62.9 5
708.5364 43.1 3
727.5626 70.6 5
739.5723 96.3 7
783.5847 22 1
832.6733 104.8 8
863.6905 313.2 25
864.686 173.1 14
//
