ACCESSION: MSBNK-Antwerp_Univ-METOX_N103021_D7C8
RECORD_TITLE: Coenzyme Q10; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1607
AC$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$FOCUSED_ION: PRECURSOR_M/Z 880.7177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 224056
MS$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$SPLASH: splash10-0002-3920000000-359c05ce3923ec5db0e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0379 C6H5+ 1 77.0386 -8.82
79.0549 C6H7+ 1 79.0542 8.2
81.0699 C6H9+ 1 81.0699 0.84
83.0856 C6H11+ 1 83.0855 0.34
85.1014 C6H13+ 1 85.1012 2.98
91.0544 C7H7+ 1 91.0542 2.16
93.0701 C7H9+ 1 93.0699 2.37
94.0756 C7H10+ 1 94.0777 -21.94
95.0856 C7H11+ 1 95.0855 0.98
97.0995 C7H13+ 1 97.1012 -16.89
99.0801 C6H11O+ 1 99.0804 -3.39
105.0691 C8H9+ 1 105.0699 -7.18
107.0345 C3H7O4+ 2 107.0339 6.2
107.0854 C8H11+ 1 107.0855 -1.08
109.0635 C7H9O+ 1 109.0648 -12.02
109.1017 C8H13+ 1 109.1012 4.42
113.0936 C7H13O+ 1 113.0961 -22.32
115.0527 C9H7+ 1 115.0542 -13.13
117.0686 C9H9+ 1 117.0699 -10.97
119.0838 C9H11+ 1 119.0855 -14.29
121.0278 C7H5O2+ 1 121.0284 -5.1
121.1007 C9H13+ 1 121.1012 -3.65
123.0793 C8H11O+ 1 123.0804 -9.19
123.1167 C9H15+ 1 123.1168 -1.41
125.1323 C9H17+ 1 125.1325 -1.66
129.0705 C10H9+ 1 129.0699 5
131.0838 C10H11+ 1 131.0855 -13.02
132.06 C9H8O+ 1 132.057 23.27
133.1007 C10H13+ 1 133.1012 -3.49
135.1163 C10H15+ 1 135.1168 -4.09
136.0527 C8H8O2+ 1 136.0519 5.83
137.1317 C10H17+ 1 137.1325 -5.79
145.1008 C11H13+ 1 145.1012 -2.48
146.108 C11H14+ 1 146.109 -7.01
147.1174 C11H15+ 1 147.1168 3.88
149.1321 C11H17+ 1 149.1325 -2.73
151.0745 C9H11O2+ 1 151.0754 -5.43
154.0617 C8H10O3+ 2 154.0624 -4.69
155.0683 C8H11O3+ 1 155.0703 -12.86
157.1013 C12H13+ 1 157.1012 0.66
158.0706 C11H10O+ 1 158.0726 -12.6
159.1162 C12H15+ 1 159.1168 -3.92
161.0601 C10H9O2+ 1 161.0597 2.14
161.0939 C11H13O+ 1 161.0961 -13.38
161.1311 C12H17+ 1 161.1325 -8.44
163.1464 C12H19+ 1 163.1481 -10.7
163.6189 C7H79+ 1 163.6176 7.57
164.043 C9H8O3+ 1 164.0468 -22.96
167.0684 C9H11O3+ 1 167.0703 -11.04
169.0663 C12H9O+ 1 169.0648 9.15
169.0847 C9H13O3+ 2 169.0859 -7.41
171.0631 C8H11O4+ 1 171.0652 -12.09
171.1159 C13H15+ 1 171.1168 -5.33
173.0601 C11H9O2+ 1 173.0597 2.14
173.1334 C13H17+ 1 173.1325 5.42
175.1481 C13H19+ 1 175.1481 -0.04
177.0544 C10H9O3+ 2 177.0546 -1.32
177.1631 C13H21+ 1 177.1638 -3.79
179.0682 C10H11O3+ 1 179.0703 -11.8
179.0847 C14H11+ 1 179.0855 -4.37
179.1064 C11H15O2+ 1 179.1067 -1.45
179.1793 C13H23+ 1 179.1794 -0.58
181.0844 C10H13O3+ 2 181.0859 -8.49
182.0573 C9H10O4+ 2 182.0574 -0.07
185.0954 C13H13O+ 1 185.0961 -3.75
185.1279 C14H17+ 1 185.1325 -24.82
186.1357 C14H18+ 1 186.1403 -24.57
187.0731 C12H11O2+ 1 187.0754 -12.27
187.1444 C14H19+ 1 187.1481 -20.03
189.09 C12H13O2+ 1 189.091 -5.08
189.1243 C13H17O+ 1 189.1274 -16.61
189.1648 C14H21+ 1 189.1638 5.54
190.0601 C11H10O3+ 1 190.0624 -12.35
191.0676 C11H11O3+ 1 191.0703 -14.08
191.1071 C12H15O2+ 1 191.1067 2.52
191.1781 C14H23+ 1 191.1794 -7.06
193.0827 C11H13O3+ 1 193.0859 -16.8
193.1001 C15H13+ 1 193.1012 -5.74
194.0599 C13H8NO+ 2 194.06 -0.82
194.0924 C11H14O3+ 2 194.0937 -7.02
195.1019 C11H15O3+ 2 195.1016 1.54
196.0699 C10H12O4+ 1 196.073 -15.94
197.0804 C10H13O4+ 2 197.0808 -2.1
198.0838 C10H14O4+ 1 198.0887 -24.46
198.3376 C9H44NO2+ 1 198.3367 4.73
200.3971 C11H52O+ 1 200.4013 -20.61
201.166 C15H21+ 1 201.1638 10.83
203.1052 C13H15O2+ 1 203.1067 -6.98
203.1777 C15H23+ 1 203.1794 -8.3
205.0857 C12H13O3+ 2 205.0859 -1.09
206.091 C12H14O3+ 1 206.0937 -13.4
207.0633 C11H11O4+ 2 207.0652 -9.11
207.0978 C12H15O3+ 1 207.1016 -18.36
209.0766 C11H13O4+ 1 209.0808 -20.12
211.3885 C12H51O+ 1 211.3934 -23.56
212.1219 C15H16O+ 1 212.1196 10.86
213.1656 C16H21+ 1 213.1638 8.34
214.0906 C13H12NO2+ 1 214.0863 20.37
215.1792 C16H23+ 1 215.1794 -0.83
217.0852 C13H13O3+ 2 217.0859 -3.3
218.0896 C13H14O3+ 1 218.0937 -18.81
219.1002 C13H15O3+ 2 219.1016 -6.24
221.0816 C12H13O4+ 2 221.0808 3.59
221.119 C16H15N+ 2 221.1199 -4.2
221.5204 C9H67NO2+ 1 221.5166 17.17
222.0872 C12H14O4+ 2 222.0887 -6.38
223.0933 C12H15O4+ 1 223.0965 -14.36
225.0905 C15H13O2+ 1 225.091 -2.44
225.1335 C12H19NO3+ 1 225.1359 -11.02
226.0967 C15H14O2+ 1 226.0988 -9.51
226.166 C17H22+ 1 226.1716 -24.75
227.1057 C15H15O2+ 1 227.1067 -4.03
229.0834 C14H13O3+ 2 229.0859 -11.18
229.1943 C17H25+ 1 229.1951 -3.26
231.1007 C14H15O3+ 2 231.1016 -3.68
233.1084 C13H15NO3+ 1 233.1046 16.09
233.2302 C17H29+ 2 233.2264 16.33
237.1124 C13H17O4+ 2 237.1121 1.08
238.0967 C16H14O2+ 1 238.0988 -9.15
239.1078 C16H15O2+ 1 239.1067 4.79
241.1178 C16H17O2+ 1 241.1223 -18.74
241.1915 C18H25+ 1 241.1951 -14.96
243.2116 C18H27+ 1 243.2107 3.5
245.1153 C15H17O3+ 2 245.1172 -7.66
246.2293 C18H30+ 1 246.2342 -19.88
247.0949 C14H15O4+ 2 247.0965 -6.24
247.259 C15H35O2+ 1 247.2632 -16.76
249.1101 C14H17O4+ 2 249.1121 -8.16
252.1151 C17H16O2+ 1 252.1145 2.4
253.1196 C17H17O2+ 1 253.1223 -10.67
253.157 C18H21O+ 1 253.1587 -6.64
257.2231 C19H29+ 1 257.2264 -12.75
261.1081 C15H17O4+ 1 261.1121 -15.59
263.127 C15H19O4+ 2 263.1278 -3.01
263.6974 C12H89NO+ 2 263.6939 13.28
265.1558 C19H21O+ 1 265.1587 -10.9
266.1249 C18H18O2+ 1 266.1301 -19.67
267.2084 C20H27+ 1 267.2107 -8.87
269.1514 C18H21O2+ 1 269.1536 -8.24
271.1273 C17H19O3+ 1 271.1329 -20.48
271.1645 C18H23O2+ 1 271.1693 -17.51
273.1436 C17H21O3+ 1 273.1485 -17.86
275.1269 C16H19O4+ 2 275.1278 -3.13
277.1532 C20H21O+ 1 277.1587 -19.76
281.1538 C19H21O2+ 1 281.1536 0.73
281.2231 C21H29+ 1 281.2264 -11.61
283.2403 C21H31+ 1 283.242 -6.25
285.1833 C19H25O2+ 1 285.1849 -5.56
287.1627 C18H23O3+ 2 287.1642 -4.98
289.1392 C17H21O4+ 2 289.1434 -14.74
297.2594 C22H33+ 2 297.2577 5.83
299.2748 C22H35+ 2 299.2733 4.84
301.1783 C19H25O3+ 2 301.1798 -4.92
303.1477 C17H21NO4+ 1 303.1465 3.96
307.1744 C17H25NO4+ 2 307.1778 -11.15
311.2742 C23H35+ 2 311.2733 2.71
313.2876 C23H37+ 1 313.289 -4.33
315.1937 C20H27O3+ 2 315.1955 -5.57
315.3095 C19H41NO2+ 2 315.3132 -11.72
324.2087 C22H28O2+ 1 324.2084 1.04
327.191 C21H27O3+ 3 327.1955 -13.58
327.2349 C22H31O2+ 2 327.2319 9.25
327.2996 C24H39+ 2 327.3046 -15.41
338.1795 C21H24NO3+ 2 338.1751 13.17
339.3095 C21H41NO2+ 2 339.3132 -10.77
341.1767 C24H23NO+ 2 341.1774 -2.16
341.2407 C22H31NO2+ 2 341.2349 16.8
355.1872 C22H27O4+ 2 355.1904 -8.86
355.2316 C26H29N+ 2 355.2295 6.15
363.2259 C25H31O2+ 2 363.2319 -16.48
363.2734 C22H37NO3+ 2 363.2768 -9.23
367.3379 C27H43+ 2 367.3359 5.36
371.2202 C23H31O4+ 2 371.2217 -3.87
373.2503 C27H33O+ 1 373.2526 -6.05
395.3616 C29H47+ 3 395.3672 -14.22
399.2559 C28H33NO+ 2 399.2557 0.5
427.2848 C27H39O4+ 2 427.2843 1.31
449.3037 C30H41O3+ 2 449.305 -2.9
509.3768 C37H49O+ 3 509.3778 -1.88
515.3565 C38H45N+ 3 515.3547 3.53
657.4742 C43H63NO4+ 4 657.4752 -1.53
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
77.0379 87.8 7
79.0549 488.2 44
81.0699 5070.7 457
83.0856 877.4 79
85.1014 256 23
91.0544 1452 130
93.0701 927.1 83
94.0756 88.1 7
95.0856 3245.3 292
97.0995 97.9 8
99.0801 130.1 11
105.0691 808.1 72
107.0345 61 5
107.0854 1199.6 108
109.0635 276.1 24
109.1017 2208.6 199
113.0936 73.7 6
115.0527 62.5 5
117.0686 156.3 14
119.0838 391.6 35
121.0278 257.8 23
121.1007 2074.4 187
123.0793 275.8 24
123.1167 655.9 59
125.1323 88.1 7
129.0705 264.9 23
131.0838 97.6 8
132.06 181.3 16
133.1007 802.3 72
135.1163 1392.9 125
136.0527 149.1 13
137.1317 469.3 42
145.1008 168.2 15
146.108 103.3 9
147.1174 155 13
149.1321 1547.1 139
151.0745 335.6 30
154.0617 554.1 49
155.0683 92 8
157.1013 89.7 8
158.0706 84.7 7
159.1162 310 27
161.0601 53.4 4
161.0939 51.6 4
161.1311 735.6 66
163.1464 699 63
163.6189 81.8 7
164.043 83.6 7
167.0684 308.5 27
169.0663 30.1 2
169.0847 582.3 52
171.0631 122.1 11
171.1159 558 50
173.0601 332.2 29
173.1334 350.1 31
175.1481 176.2 15
177.0544 112 10
177.1631 675.5 60
179.0682 213.5 19
179.0847 200 18
179.1064 246.8 22
179.1793 36.2 3
181.0844 862.9 77
182.0573 125.5 11
185.0954 123.7 11
185.1279 89.3 8
186.1357 63.4 5
187.0731 118.9 10
187.1444 71.2 6
189.09 691.6 62
189.1243 271.6 24
189.1648 352.8 31
190.0601 60.4 5
191.0676 208.1 18
191.1071 111.4 10
191.1781 676 60
193.0827 84.4 7
193.1001 152.3 13
194.0599 51.6 4
194.0924 96 8
195.1019 435.2 39
196.0699 156 14
197.0804 11075 999
198.0838 477 43
198.3376 52.2 4
200.3971 61.7 5
201.166 264.9 23
203.1052 144 12
203.1777 526.7 47
205.0857 636.5 57
206.091 87.9 7
207.0633 81.3 7
207.0978 67.1 6
209.0766 33.1 2
211.3885 21.6 1
212.1219 78.6 7
213.1656 155.2 13
214.0906 158.2 14
215.1792 331.3 29
217.0852 213.3 19
218.0896 57.6 5
219.1002 213.6 19
221.0816 56.5 5
221.119 427.4 38
221.5204 117.3 10
222.0872 196.7 17
223.0933 69.5 6
225.0905 48 4
225.1335 71.1 6
226.0967 121.6 10
226.166 60.2 5
227.1057 136.4 12
229.0834 92.5 8
229.1943 350.2 31
231.1007 444 40
233.1084 63.4 5
233.2302 35.2 3
237.1124 663.9 59
238.0967 60.7 5
239.1078 280.1 25
241.1178 57.6 5
241.1915 69 6
243.2116 214.6 19
245.1153 71.2 6
246.2293 140.9 12
247.0949 47 4
247.259 18 1
249.1101 25.1 2
252.1151 127 11
253.1196 140.1 12
253.157 243.8 21
257.2231 58 5
261.1081 206.4 18
263.127 78.1 7
263.6974 34.9 3
265.1558 50.3 4
266.1249 84 7
267.2084 62 5
269.1514 34.2 3
271.1273 226.3 20
271.1645 164.1 14
273.1436 76.6 6
275.1269 227.4 20
277.1532 331.4 29
281.1538 55.3 4
281.2231 36 3
283.2403 124 11
285.1833 35 3
287.1627 42.6 3
289.1392 181.5 16
297.2594 48.7 4
299.2748 99.2 8
301.1783 192 17
303.1477 118.5 10
307.1744 65.1 5
311.2742 240.9 21
313.2876 88.1 7
315.1937 88 7
315.3095 115.8 10
324.2087 124 11
327.191 115.6 10
327.2349 64.9 5
327.2996 97.2 8
338.1795 134.6 12
339.3095 47.1 4
341.1767 107.7 9
341.2407 75 6
355.1872 163.3 14
355.2316 112 10
363.2259 149 13
363.2734 67.1 6
367.3379 48.1 4
371.2202 66.4 5
373.2503 67.6 6
395.3616 47.1 4
399.2559 105.1 9
427.2848 83.7 7
449.3037 144.1 12
509.3768 30.5 2
515.3565 49.1 4
657.4742 135.6 12
//
