ACCESSION: MSBNK-Antwerp_Univ-METOX_N103007_FB57
RECORD_TITLE: Coenzyme Q10; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1314
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.327 min
AC$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 647.4605
MS$FOCUSED_ION: PRECURSOR_M/Z 863.6912
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 99653
MS$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$SPLASH: splash10-0002-1930000000-f94791328ec9e5b342e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0379 C6H5+ 1 77.0386 -9.04
81.0707 C6H9+ 1 81.0699 9.64
83.0491 C5H7O+ 1 83.0491 -0.2
83.0836 C6H11+ 1 83.0855 -23.6
85.1 C6H13+ 1 85.1012 -13.65
91.04 C3H7O3+ 1 91.039 11.31
93.0696 C7H9+ 1 93.0699 -3.13
95.048 C6H7O+ 1 95.0491 -12.29
95.0846 C7H11+ 1 95.0855 -10.17
107.0862 C8H11+ 1 107.0855 6.63
109.1005 C8H13+ 1 109.1012 -6.11
111.043 C6H7O2+ 1 111.0441 -9.46
111.1165 C8H15+ 1 111.1168 -3.38
119.0849 C9H11+ 1 119.0855 -4.92
121.0996 C9H13+ 1 121.1012 -13.39
123.1163 C9H15+ 1 123.1168 -4.58
131.0859 C10H11+ 1 131.0855 3.21
133.1027 C10H13+ 1 133.1012 11.37
135.1163 C10H15+ 1 135.1168 -4.25
137.1307 C10H17+ 1 137.1325 -12.74
147.1155 C11H15+ 1 147.1168 -9.35
149.1317 C11H17+ 1 149.1325 -5.12
154.0629 C8H10O3+ 1 154.0624 2.75
154.2111 C5H30O4+ 1 154.2139 -17.91
159.1167 C12H15+ 1 159.1168 -0.99
161.1314 C12H17+ 1 161.1325 -6.95
163.148 C12H19+ 1 163.1481 -1.04
167.0314 C8H7O4+ 1 167.0339 -14.99
167.0694 C9H11O3+ 1 167.0703 -5.2
171.0661 C8H11O4+ 1 171.0652 5.22
173.1311 C13H17+ 1 173.1325 -7.92
175.1479 C13H19+ 1 175.1481 -1.4
177.1639 C13H21+ 1 177.1638 0.91
181.0853 C10H13O3+ 1 181.0859 -3.47
185.0945 C13H13O+ 1 185.0961 -8.44
185.1194 C10H17O3+ 1 185.1172 11.89
187.0772 C12H11O2+ 1 187.0754 9.9
187.1466 C14H19+ 1 187.1481 -8.02
188.1153 C13H16O+ 1 188.1196 -22.85
189.1611 C14H21+ 1 189.1638 -14.28
191.071 C11H11O3+ 1 191.0703 3.66
191.1091 C12H15O2+ 1 191.1067 12.55
191.1759 C14H23+ 1 191.1794 -18.52
195.0636 C10H11O4+ 1 195.0652 -7.87
195.1019 C11H15O3+ 1 195.1016 1.89
197.0801 C10H13O4+ 1 197.0808 -3.75
201.088 C13H13O2+ 1 201.091 -14.75
201.1641 C15H21+ 1 201.1638 1.51
203.1055 C13H15O2+ 1 203.1067 -5.48
203.1806 C15H23+ 1 203.1794 5.68
205.0865 C12H13O3+ 1 205.0859 2.69
207.0633 C11H11O4+ 1 207.0652 -9.31
215.1791 C16H23+ 1 215.1794 -1.38
216.3734 C14H48+ 1 216.3751 -7.84
217.0864 C13H13O3+ 1 217.0859 2.4
217.193 C16H25+ 1 217.1951 -9.5
221.0789 C12H13O4+ 1 221.0808 -8.96
221.1205 C13H17O3+ 1 221.1172 14.68
225.163 C17H21+ 1 225.1638 -3.52
226.1319 C16H18O+ 1 226.1352 -14.72
229.1937 C17H25+ 1 229.1951 -5.8
231.1022 C14H15O3+ 1 231.1016 2.51
231.2112 C17H27+ 1 231.2107 2.23
233.1148 C14H17O3+ 1 233.1172 -10.42
235.114 C17H15O+ 1 235.1117 9.61
237.1107 C13H17O4+ 1 237.1121 -6.16
239.1785 C18H23+ 1 239.1794 -3.71
240.1123 C16H16O2+ 1 240.1145 -9.13
240.1315 C13H20O4+ 1 240.1356 -17.17
248.2473 C18H32+ 1 248.2499 -10.32
249.1135 C14H17O4+ 1 249.1121 5.64
251.1327 C14H19O4+ 1 251.1278 19.71
251.1805 C19H23+ 1 251.1794 4.46
253.1206 C17H17O2+ 1 253.1223 -6.58
257.2243 C19H29+ 1 257.2264 -8.24
259.1305 C16H19O3+ 1 259.1329 -9.21
259.2402 C19H31+ 1 259.242 -7.19
263.1248 C15H19O4+ 1 263.1278 -11.2
263.1788 C20H23+ 1 263.1794 -2.57
264.1308 C15H20O4+ 1 264.1356 -18.36
267.1402 C18H19O2+ 1 267.138 8.38
271.1669 C18H23O2+ 1 271.1693 -8.72
271.2379 C20H31+ 1 271.242 -15.18
273.2575 C20H33+ 1 273.2577 -0.82
275.2684 C20H35+ 1 275.2733 -17.79
277.1421 C16H21O4+ 1 277.1434 -4.98
283.2371 C21H31+ 1 283.242 -17.24
285.1505 C18H21O3+ 1 285.1485 6.78
285.2567 C21H33+ 1 285.2577 -3.29
286.1543 C18H22O3+ 1 286.1563 -7.16
291.1561 C17H23O4+ 1 291.1591 -10.11
297.2603 C22H33+ 1 297.2577 8.9
299.1616 C19H23O3+ 1 299.1642 -8.59
299.2731 C22H35+ 1 299.2733 -0.6
309.2538 C23H33+ 1 309.2577 -12.64
313.1756 C20H25O3+ 1 313.1798 -13.6
313.2814 C23H37+ 2 313.289 -24.14
323.1995 C22H27O2+ 1 323.2006 -3.22
327.3024 C24H39+ 1 327.3046 -6.76
335.1968 C23H27O2+ 1 335.2006 -11.23
337.2908 C25H37+ 1 337.289 5.39
339.3018 C25H39+ 1 339.3046 -8.4
341.2088 C22H29O3+ 1 341.2111 -6.86
341.321 C25H41+ 1 341.3203 2.1
353.3181 C26H41+ 1 353.3203 -6.27
375.2503 C23H35O4+ 1 375.253 -7.2
395.3661 C29H47+ 1 395.3672 -2.74
408.3685 C30H48+ 2 408.3751 -15.94
409.3755 C30H49+ 2 409.3829 -18.13
419.2928 C29H39O2+ 1 419.2945 -3.96
419.6671 C25H87O2+ 1 419.6701 -7.07
451.3219 C30H43O3+ 1 451.3207 2.81
455.2933 C32H39O2+ 1 455.2945 -2.58
457.3019 C32H41O2+ 1 457.3101 -17.89
461.4105 C34H53+ 1 461.4142 -8.03
463.3169 C31H43O3+ 1 463.3207 -8.08
472.4096 C35H52+ 1 472.4064 6.92
521.3517 C37H45O2+ 2 521.3414 19.65
527.1617 C38H23O3+ 1 527.1642 -4.71
531.43 C37H55O2+ 2 531.4197 19.54
535.3692 C35H51O4+ 2 535.3782 -16.85
587.5549 C43H71+ 1 587.555 -0.25
679.6179 C50H79+ 2 679.6176 0.41
710.5543 C49H74O3+ 2 710.5632 -12.62
753.6256 C52H81O3+ 2 753.618 10.08
754.5725 C54H74O2+ 2 754.5683 5.57
818.7117 C58H90O2+ 1 818.6935 22.21
831.6644 C58H87O3+ 1 831.665 -0.74
832.6616 C58H88O3+ 1 832.6728 -13.47
845.6813 C59H89O3+ 1 845.6806 0.79
863.6872 C59H91O4+ 1 863.6912 -4.57
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
77.0379 154.9 21
81.0707 504.7 71
83.0491 260.7 36
83.0836 134.7 19
85.1 78.1 11
91.04 117.6 16
93.0696 434.6 61
95.048 115 16
95.0846 712.1 100
107.0862 129 18
109.1005 1302.5 183
111.043 56.5 7
111.1165 53.3 7
119.0849 347 48
121.0996 761.3 107
123.1163 628.6 88
131.0859 171.1 24
133.1027 144.9 20
135.1163 532.1 75
137.1307 137.9 19
147.1155 385.2 54
149.1317 685.2 96
154.0629 342 48
154.2111 89 12
159.1167 279.4 39
161.1314 153.6 21
163.148 343.6 48
167.0314 258.4 36
167.0694 47.2 6
171.0661 91.4 12
173.1311 416.9 58
175.1479 394.7 55
177.1639 410.4 57
181.0853 123.2 17
185.0945 90.1 12
185.1194 232 32
187.0772 65.4 9
187.1466 72.8 10
188.1153 210.5 29
189.1611 462.6 65
191.071 136.2 19
191.1091 115.6 16
191.1759 235.7 33
195.0636 66.7 9
195.1019 61.4 8
197.0801 7077.7 999
201.088 166.7 23
201.1641 89.8 12
203.1055 58 8
203.1806 157.7 22
205.0865 49.1 6
207.0633 75.3 10
215.1791 199.3 28
216.3734 57 8
217.0864 107.6 15
217.193 106.2 14
221.0789 57.4 8
221.1205 182.2 25
225.163 261.5 36
226.1319 62.6 8
229.1937 271.8 38
231.1022 86.9 12
231.2112 62.5 8
233.1148 119.2 16
235.114 159.1 22
237.1107 545 76
239.1785 71.6 10
240.1123 114.5 16
240.1315 117.3 16
248.2473 252.2 35
249.1135 21.3 3
251.1327 47.2 6
251.1805 74.8 10
253.1206 48.5 6
257.2243 107.8 15
259.1305 79.2 11
259.2402 57.3 8
263.1248 200.8 28
263.1788 90.7 12
264.1308 126.2 17
267.1402 30.1 4
271.1669 54.7 7
271.2379 68.4 9
273.2575 160.4 22
275.2684 52.2 7
277.1421 226.7 31
283.2371 85.3 12
285.1505 224.5 31
285.2567 144.2 20
286.1543 117.5 16
291.1561 143.8 20
297.2603 115 16
299.1616 77.8 10
299.2731 160 22
309.2538 115.4 16
313.1756 31 4
313.2814 71.3 10
323.1995 25.3 3
327.3024 196 27
335.1968 53.5 7
337.2908 46.5 6
339.3018 55.9 7
341.2088 237.9 33
341.321 104.1 14
353.3181 39.3 5
375.2503 49.3 6
395.3661 34.2 4
408.3685 44.7 6
409.3755 136 19
419.2928 117.6 16
419.6671 45.3 6
451.3219 101.9 14
455.2933 71 10
457.3019 64.3 9
461.4105 190.2 26
463.3169 108.6 15
472.4096 34.8 4
521.3517 48.2 6
527.1617 34.2 4
531.43 17 2
535.3692 54.3 7
587.5549 75.3 10
679.6179 40.1 5
710.5543 92.1 13
753.6256 74.2 10
754.5725 70.4 9
818.7117 26.1 3
831.6644 89.9 12
832.6616 54.6 7
845.6813 61.5 8
863.6872 86.4 12
//
