ACCESSION: MSBNK-Antwerp_Univ-METOX_N103021_E2CE
RECORD_TITLE: Coenzyme Q10; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1662
AC$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$FOCUSED_ION: PRECURSOR_M/Z 880.7177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 198345
MS$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$SPLASH: splash10-0002-1931100010-4cf445af135a7f8490e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0375 C6H5+ 1 77.0386 -13.57
81.0706 C6H9+ 1 81.0699 9.1
83.0849 C6H11+ 1 83.0855 -7.83
93.0698 C7H9+ 1 93.0699 -0.5
95.0858 C7H11+ 1 95.0855 3.38
97.0993 C7H13+ 1 97.1012 -18.84
99.0813 C6H11O+ 1 99.0804 8.22
101.0589 C5H9O2+ 1 101.0597 -7.63
107.0851 C8H11+ 1 107.0855 -3.83
109.1018 C8H13+ 1 109.1012 5.91
111.1174 C8H15+ 1 111.1168 4.87
119.0871 C9H11+ 1 119.0855 12.85
120.0542 C8H8O+ 1 120.057 -23.34
121.1013 C9H13+ 1 121.1012 0.97
123.1165 C9H15+ 1 123.1168 -2.63
132.0541 C9H8O+ 1 132.057 -21.36
135.1175 C10H15+ 1 135.1168 4.7
137.058 C8H9O2+ 1 137.0597 -12.51
137.1335 C10H17+ 1 137.1325 7.28
141.1288 C9H17O+ 1 141.1274 10.14
145.0638 C10H9O+ 1 145.0648 -6.91
145.0995 C11H13+ 1 145.1012 -11.85
147.1169 C11H15+ 1 147.1168 0.23
149.1312 C11H17+ 1 149.1325 -8.3
151.0752 C9H11O2+ 1 151.0754 -1.21
157.1018 C12H13+ 1 157.1012 3.7
159.117 C12H15+ 1 159.1168 0.99
161.0942 C11H13O+ 1 161.0961 -11.77
161.131 C12H17+ 1 161.1325 -9.1
163.1462 C12H19+ 1 163.1481 -11.9
169.0484 C8H9O4+ 2 169.0495 -6.48
171.0789 C12H11O+ 1 171.0804 -9.27
173.132 C13H17+ 1 173.1325 -2.87
175.1479 C13H19+ 1 175.1481 -1.15
177.164 C13H21+ 1 177.1638 1.37
179.0718 C13H9N+ 2 179.073 -6.55
179.1442 C12H19O+ 1 179.143 6.54
179.1799 C13H23+ 1 179.1794 2.8
181.087 C10H13O3+ 2 181.0859 6.02
183.1191 C14H15+ 1 183.1168 12.22
187.0783 C12H11O2+ 1 187.0754 15.5
187.1483 C14H19+ 1 187.1481 0.88
189.1639 C14H21+ 1 189.1638 0.8
191.071 C11H11O3+ 2 191.0703 3.82
191.1795 C14H23+ 1 191.1794 0.22
193.0873 C14H11N+ 2 193.0886 -6.74
195.1168 C15H15+ 1 195.1168 -0.33
195.2486 C8H35O4+ 1 195.253 -22.67
197.0813 C10H13O4+ 2 197.0808 2.44
198.3097 C9H42O3+ 1 198.3128 -15.97
199.0736 C13H11O2+ 1 199.0754 -8.58
203.1791 C15H23+ 1 203.1794 -1.78
205.0879 C15H11N+ 2 205.0886 -3.6
205.1951 C15H25+ 1 205.1951 0.15
207.1705 C14H23O+ 1 207.1743 -18.49
208.0727 C11H12O4+ 2 208.073 -1.6
209.0797 C11H13O4+ 2 209.0808 -5.56
211.0957 C11H15O4+ 2 211.0965 -3.69
211.1114 C15H15O+ 1 211.1117 -1.63
215.1758 C16H23+ 1 215.1794 -16.78
217.0854 C13H13O3+ 2 217.0859 -2.49
217.1219 C14H17O2+ 1 217.1223 -1.68
217.1947 C16H25+ 1 217.1951 -1.94
219.0994 C13H15O3+ 2 219.1016 -9.87
219.2117 C16H27+ 1 219.2107 4.34
221.1149 C13H17O3+ 2 221.1172 -10.55
223.0948 C12H15O4+ 2 223.0965 -7.46
225.1114 C12H17O4+ 2 225.1121 -3.11
227.1089 C15H15O2+ 1 227.1067 9.8
227.1819 C17H23+ 1 227.1794 10.99
229.1953 C17H25+ 1 229.1951 1
231.1016 C14H15O3+ 2 231.1016 0.12
231.2119 C17H27+ 1 231.2107 5.19
232.1046 C14H16O3+ 1 232.1094 -20.78
233.1174 C14H17O3+ 2 233.1172 0.93
233.221 C17H29+ 1 233.2264 -22.86
233.4383 C12H57O2+ 2 233.4353 12.93
235.0979 C16H13NO+ 2 235.0992 -5.41
235.1304 C14H19O3+ 2 235.1329 -10.43
237.113 C13H17O4+ 2 237.1121 3.78
238.1145 C13H18O4+ 1 238.12 -22.82
241.2793 C16H35N+ 2 241.2764 11.83
243.2093 C18H27+ 1 243.2107 -5.95
245.2257 C18H29+ 1 245.2264 -2.59
247.2403 C18H31+ 1 247.242 -6.98
249.1226 C18H17O+ 1 249.1274 -19.3
251.1286 C14H19O4+ 2 251.1278 3.13
253.1213 C17H17O2+ 1 253.1223 -4.11
255.2145 C19H27+ 2 255.2107 14.72
257.1502 C17H21O2+ 1 257.1536 -13.25
257.2261 C19H29+ 1 257.2264 -0.92
259.2457 C19H31+ 2 259.242 14.18
261.1077 C15H17O4+ 1 261.1121 -16.85
261.1498 C16H21O3+ 2 261.1485 4.85
263.129 C15H19O4+ 2 263.1278 4.8
263.2337 C18H31O+ 1 263.2369 -12.26
267.1365 C18H19O2+ 1 267.138 -5.6
269.117 C17H17O3+ 2 269.1172 -0.73
270.1296 C20H16N+ 2 270.1277 6.75
271.2412 C20H31+ 1 271.242 -2.96
273.1457 C17H21O3+ 2 273.1485 -10.19
277.1418 C16H21O4+ 2 277.1434 -5.74
285.1504 C21H19N+ 2 285.1512 -2.66
285.1855 C19H25O2+ 1 285.1849 1.99
285.2553 C21H33+ 1 285.2577 -8.43
287.2637 C20H33N+ 2 287.2608 10.26
288.1667 C18H24O3+ 1 288.172 -18.53
291.1523 C16H21NO4+ 2 291.1465 19.78
293.1701 C17H25O4+ 2 293.1747 -15.8
295.1886 C17H27O4+ 2 295.1904 -6.21
297.2633 C18H35NO2+ 2 297.2662 -9.92
299.1703 C22H21N+ 2 299.1669 11.61
299.2686 C22H35+ 1 299.2733 -15.64
300.2769 C22H36+ 1 300.2812 -14.18
301.1807 C19H25O3+ 2 301.1798 2.91
301.2911 C22H37+ 2 301.289 7.03
303.1561 C18H23O4+ 2 303.1591 -9.82
305.1713 C18H25O4+ 2 305.1747 -11.11
307.6769 C17H87O+ 2 307.6751 5.69
312.2787 C23H36+ 1 312.2812 -7.87
313.181 C20H25O3+ 2 313.1798 3.92
313.2952 C19H39NO2+ 2 313.2975 -7.52
314.2917 C23H38+ 2 314.2968 -16.19
317.1758 C19H25O4+ 2 317.1747 3.21
319.191 C19H27O4+ 2 319.1904 2.05
319.4557 C15H61NO4+ 2 319.4595 -11.89
323.204 C22H27O2+ 2 323.2006 10.77
323.2764 C24H35+ 2 323.2733 9.46
325.293 C24H37+ 2 325.289 12.48
326.2905 C23H36N+ 2 326.2842 19.12
327.3073 C24H39+ 2 327.3046 8.3
329.1724 C20H25O4+ 2 329.1747 -6.95
329.3255 C20H43NO2+ 2 329.3288 -10.23
331.191 C20H27O4+ 2 331.1904 1.74
331.3287 C23H41N+ 3 331.3234 16.03
339.1942 C22H27O3+ 2 339.1955 -3.72
339.2271 C23H31O2+ 2 339.2319 -13.95
339.3053 C25H39+ 2 339.3046 1.93
341.21 C22H29O3+ 2 341.2111 -3.17
341.3257 C21H43NO2+ 2 341.3288 -9.16
350.2132 C23H28NO2+ 1 350.2115 5.11
351.3007 C26H39+ 2 351.3046 -11.27
353.215 C26H27N+ 2 353.2138 3.41
355.2263 C23H31O3+ 2 355.2268 -1.3
359.2174 C22H31O4+ 3 359.2217 -12.05
360.2389 C26H32O+ 2 360.2448 -16.42
368.3329 C26H42N+ 2 368.3312 4.55
369.2429 C24H33O3+ 2 369.2424 1.2
369.3449 C26H43N+ 3 369.339 16.03
371.2341 C27H31O+ 1 371.2369 -7.72
373.2381 C23H33O4+ 2 373.2373 2.09
375.2512 C23H35O4+ 2 375.253 -4.7
377.2455 C26H33O2+ 1 377.2475 -5.31
381.2461 C28H31N+ 2 381.2451 2.49
381.3501 C28H45+ 1 381.3516 -3.76
385.2409 C27H31NO+ 2 385.24 2.41
387.2535 C24H35O4+ 2 387.253 1.35
394.3543 C29H46+ 2 394.3594 -12.84
394.658 C23H86O2+ 2 394.6622 -10.79
395.3704 C29H47+ 2 395.3672 8.04
396.3657 C28H46N+ 3 396.3625 8.16
399.2505 C25H35O4+ 2 399.253 -6.27
407.3685 C30H47+ 2 407.3672 3.22
409.3841 C30H49+ 2 409.3829 2.96
411.4022 C30H51+ 2 411.3985 8.98
413.2622 C25H35NO4+ 3 413.2561 14.96
421.293 C32H37+ 2 421.289 9.52
423.3942 C31H51+ 2 423.3985 -10.17
428.2843 C26H38NO4+ 3 428.2795 11.24
433.3828 C32H49+ 2 433.3829 -0.13
435.2838 C29H39O3+ 3 435.2894 -12.89
435.3985 C32H51+ 2 435.3985 -0.06
439.2817 C28H39O4+ 3 439.2843 -5.78
441.3028 C31H39NO+ 2 441.3026 0.32
443.3307 C32H43O+ 2 443.3308 -0.24
444.3063 C31H40O2+ 2 444.3023 8.98
449.412 C33H53+ 3 449.4142 -4.84
451.3187 C30H43O3+ 3 451.3207 -4.45
451.4296 C33H55+ 2 451.4298 -0.58
453.3012 C29H41O4+ 2 453.2999 2.78
455.3158 C29H43O4+ 2 455.3156 0.49
455.4627 C33H59+ 2 455.4611 3.52
456.3155 C28H42NO4+ 3 456.3108 10.13
461.4103 C34H53+ 3 461.4142 -8.48
463.4311 C34H55+ 2 463.4298 2.79
464.4292 C33H54N+ 3 464.4251 8.98
467.3128 C30H43O4+ 3 467.3156 -6.07
469.3278 C30H45O4+ 3 469.3312 -7.36
475.4252 C35H55+ 3 475.4298 -9.79
479.3009 C30H41NO4+ 2 479.303 -4.41
481.3211 C30H43NO4+ 3 481.3187 5.08
489.335 C33H45O3+ 3 489.3363 -2.61
489.4437 C36H57+ 3 489.4455 -3.6
491.4443 C32H59O3+ 3 491.4459 -3.13
495.5898 C35H75+ 2 495.5863 7.09
496.3564 C35H46NO+ 2 496.3574 -2.02
501.3407 C37H43N+ 3 501.339 3.45
503.4605 C37H59+ 3 503.4611 -1.35
505.4725 C37H61+ 3 505.4768 -8.45
507.3374 C32H45NO4+ 4 507.3343 6.19
509.3651 C36H47NO+ 3 509.3652 -0.18
510.3648 C33H50O4+ 3 510.3704 -10.9
511.3836 C36H49NO+ 3 511.3809 5.3
521.3621 C34H49O4+ 3 521.3625 -0.8
523.3798 C37H49NO+ 2 523.3809 -1.96
531.4892 C39H63+ 4 531.4924 -6.14
533.4945 C38H63N+ 2 533.4955 -1.85
535.3781 C35H51O4+ 3 535.3782 -0.09
536.3874 C38H50NO+ 2 536.3887 -2.41
546.5004 C36H66O3+ 3 546.5006 -0.5
547.3847 C39H49NO+ 3 547.3809 7.08
549.3903 C36H53O4+ 3 549.3938 -6.46
560.4181 C38H56O3+ 3 560.4224 -7.63
563.4099 C37H55O4+ 3 563.4095 0.82
571.406 C38H53NO3+ 4 571.402 6.97
573.5435 C42H69+ 2 573.5394 7.23
575.4034 C38H55O4+ 3 575.4095 -10.59
577.4151 C37H55NO4+ 4 577.4126 4.47
585.5439 C39H71NO2+ 2 585.5479 -6.82
587.631 C38H83O3+ 3 587.6337 -4.52
589.418 C38H55NO4+ 4 589.4126 9.23
591.4389 C39H59O4+ 3 591.4408 -3.25
597.5461 C40H71NO2+ 3 597.5479 -3
603.4422 C43H57NO+ 4 603.4435 -2.16
615.4429 C44H57NO+ 4 615.4435 -0.9
631.4693 C42H63O4+ 3 631.4721 -4.44
657.4768 C43H63NO4+ 4 657.4752 2.48
665.6018 C49H77+ 4 665.602 -0.2
667.6296 C45H81NO2+ 2 667.6262 5.09
671.4999 C45H67O4+ 3 671.5034 -5.18
672.5292 C49H68O+ 3 672.5265 3.99
679.6078 C49H77N+ 3 679.6051 4.01
711.526 C47H69NO4+ 4 711.5221 5.43
713.5554 C51H71NO+ 4 713.553 3.28
740.5574 C49H74NO4+ 4 740.5612 -5.19
767.5974 C52H79O4+ 4 767.5973 0.12
780.6344 C53H82NO3+ 4 780.6289 7
781.6172 C56H79NO+ 5 781.6156 2.05
784.3294 C59H44O2+ 3 784.3336 -5.39
785.651 C56H83NO+ 5 785.6469 5.13
790.4913 C55H66O4+ 5 790.4956 -5.44
795.6283 C54H83O4+ 4 795.6286 -0.33
807.6336 C58H81NO+ 5 807.6313 2.88
817.6886 C58H89O2+ 4 817.6857 3.56
831.6601 C58H87O3+ 2 831.665 -5.81
832.6614 C57H86NO3+ 2 832.6602 1.4
863.692 C59H91O4+ 2 863.6912 0.99
864.6962 C59H92O4+ 2 864.699 -3.21
880.7076 C59H94NO4+ 1 880.7177 -11.51
PK$NUM_PEAK: 249
PK$PEAK: m/z int. rel.int.
77.0375 73 5
81.0706 1120.4 87
83.0849 321 25
93.0698 288.5 22
95.0858 948.7 73
97.0993 368.5 28
99.0813 62.9 4
101.0589 129 10
107.0851 405.1 31
109.1018 1603.1 124
111.1174 104.7 8
119.0871 204.7 15
120.0542 49 3
121.1013 1152.6 89
123.1165 811.4 63
132.0541 68.9 5
135.1175 1106 86
137.058 85.5 6
137.1335 433.2 33
141.1288 37.5 2
145.0638 18 1
145.0995 121.2 9
147.1169 541.2 42
149.1312 958.4 74
151.0752 166.2 12
157.1018 181.4 14
159.117 164.5 12
161.0942 128.2 9
161.131 898.2 69
163.1462 380.7 29
169.0484 87.2 6
171.0789 284.3 22
173.132 401 31
175.1479 498.1 38
177.164 942 73
179.0718 133.7 10
179.1442 97.7 7
179.1799 102.1 7
181.087 205 15
183.1191 93 7
187.0783 86.7 6
187.1483 237 18
189.1639 311.3 24
191.071 253.9 19
191.1795 476 37
193.0873 250 19
195.1168 32 2
195.2486 43.4 3
197.0813 12822.4 999
198.3097 70 5
199.0736 42.5 3
203.1791 373.6 29
205.0879 118 9
205.1951 476.3 37
207.1705 68.7 5
208.0727 107.1 8
209.0797 248.6 19
211.0957 116.9 9
211.1114 127.8 9
215.1758 126.6 9
217.0854 75.2 5
217.1219 245.8 19
217.1947 294.7 22
219.0994 459.8 35
219.2117 50.5 3
221.1149 55.7 4
223.0948 254.4 19
225.1114 62.4 4
227.1089 61.8 4
227.1819 48 3
229.1953 102.3 7
231.1016 288.9 22
231.2119 175.3 13
232.1046 125.3 9
233.1174 617.3 48
233.221 125.4 9
233.4383 67.1 5
235.0979 255.9 19
235.1304 89.5 6
237.113 1134.9 88
238.1145 132.7 10
241.2793 68.7 5
243.2093 242.6 18
245.2257 205.5 16
247.2403 37.6 2
249.1226 156 12
251.1286 211.2 16
253.1213 98.8 7
255.2145 114.6 8
257.1502 137.6 10
257.2261 197.8 15
259.2457 109 8
261.1077 58.2 4
261.1498 229 17
263.129 707 55
263.2337 42.1 3
267.1365 26 2
269.117 180.7 14
270.1296 105.3 8
271.2412 51.1 3
273.1457 140.4 10
277.1418 65.5 5
285.1504 113.5 8
285.1855 224.5 17
285.2553 126.2 9
287.2637 43.8 3
288.1667 46.3 3
291.1523 138.6 10
293.1701 92.8 7
295.1886 117.1 9
297.2633 99.4 7
299.1703 79.2 6
299.2686 81.2 6
300.2769 61.1 4
301.1807 200.1 15
301.2911 92.6 7
303.1561 121 9
305.1713 58 4
307.6769 154 11
312.2787 26 2
313.181 343.3 26
313.2952 54.1 4
314.2917 108.3 8
317.1758 41.3 3
319.191 120.8 9
319.4557 169 13
323.204 99.8 7
323.2764 78 6
325.293 199 15
326.2905 71.6 5
327.3073 197.9 15
329.1724 69.5 5
329.3255 88.1 6
331.191 353.9 27
331.3287 47 3
339.1942 139.8 10
339.2271 92.9 7
339.3053 124.3 9
341.21 178 13
341.3257 110.6 8
350.2132 111.1 8
351.3007 224.1 17
353.215 201.2 15
355.2263 101 7
359.2174 52 4
360.2389 80.1 6
368.3329 72.1 5
369.2429 152.6 11
369.3449 256.3 19
371.2341 81.1 6
373.2381 129.7 10
375.2512 110 8
377.2455 37.3 2
381.2461 87 6
381.3501 78.5 6
385.2409 105.1 8
387.2535 80.4 6
394.3543 50.3 3
394.658 25.8 2
395.3704 40.9 3
396.3657 46.3 3
399.2505 217.1 16
407.3685 457 35
409.3841 51 3
411.4022 56.6 4
413.2622 32 2
421.293 91.4 7
423.3942 128.7 10
428.2843 37.4 2
433.3828 64.7 5
435.2838 62 4
435.3985 145.9 11
439.2817 95.2 7
441.3028 59.6 4
443.3307 27.8 2
444.3063 43.8 3
449.412 145 11
451.3187 80.6 6
451.4296 68.4 5
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//
