MassBank Record: MSBNK-RIKEN_IMS-LQA00090
ACCESSION: MSBNK-RIKEN_IMS-LQA00090
RECORD_TITLE: PC(16:1/20-HETE); LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2017.09.05)
AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COMMENT: RIKEN oxidized phospholipids
CH$NAME: PC(16:1/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H78NO9P
CH$EXACT_MASS: 795.541417
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C44H78NO9P/c1-5-6-7-8-9-10-11-17-20-23-26-29-32-35-43(47)51-40-42(41-53-55(49,50)52-39-37-45(2,3)4)54-44(48)36-33-30-27-24-21-18-15-13-12-14-16-19-22-25-28-31-34-38-46/h10-12,14-15,18-19,22,24,27,42,46H,5-9,13,16-17,20-21,23,25-26,28-41H2,1-4H3/b11-10-,14-12-,18-15-,22-19-,27-24-
CH$LINK: INCHIKEY
GTKLKIHNVBXTNT-WZSGKSSOSA-N
CH$LINK: PUBCHEM
CID:134733632
AC$INSTRUMENT: Acquity UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 um), Sciex TripleTOF5600
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30-50
MS$FOCUSED_ION: PRECURSOR_M/Z 854.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-001i-0024000900-0ddd1b41f887c6746355
PK$NUM_PEAK: 407
PK$PEAK: m/z int. rel.int.
78.9638 5 6
135.1208 5 6
152.9973 5 6
163.0836 5 6
168.0325 5 6
168.0343 10 11
168.0361 10 11
168.0398 20 22
168.0416 8 9
168.0434 5 6
168.0453 15 17
168.0471 10 11
168.0507 15 17
168.0526 5 6
189.161 5 6
191.1749 5 6
219.1829 5 6
224.0602 8 9
224.0623 20 22
224.0644 8 9
224.0665 13 14
224.0686 18 20
224.0707 15 17
224.0728 15 17
224.075 18 20
224.0771 18 20
224.0855 5 6
234.9978 5 6
242.0778 5 6
242.0865 5 6
245.1853 5 6
245.2184 8 9
245.2206 5 6
245.2228 8 9
245.225 8 9
245.2272 8 9
245.2294 15 17
245.2316 5 6
245.2361 8 9
245.2449 5 6
252.4227 10 11
252.4317 5 6
252.6088 5 6
252.7052 5 6
252.9386 5 6
253.1832 5 6
253.1877 5 6
253.1922 10 11
253.1944 15 17
253.1967 31 35
253.1989 44 49
253.2012 60 67
253.2034 96 107
253.2057 162 181
253.2079 239 266
253.2102 284 317
253.2124 345 385
253.2146 374 417
253.2169 351 391
253.2191 309 345
253.2214 320 357
253.2236 246 274
253.2259 223 249
253.2281 128 143
253.2304 86 96
253.2326 71 79
253.2349 55 61
253.2371 36 40
253.2393 28 31
253.2416 10 11
253.2438 8 9
253.2461 10 11
253.2483 5 6
253.2663 5 6
254.2103 8 9
254.2193 5 6
254.2283 8 9
254.2305 5 6
257.2224 8 9
257.2315 5 6
257.2337 5 6
271.2092 5 6
273.2136 5 6
273.2182 5 6
273.2206 8 9
273.2229 8 9
273.2252 5 6
273.2275 8 9
273.2299 5 6
273.2322 5 6
275.2136 5 6
275.2229 10 11
275.2276 18 20
275.2299 5 6
275.2323 20 22
275.2346 36 40
275.237 15 17
275.2393 10 11
275.2417 15 17
275.244 13 14
275.2463 5 6
275.2487 8 9
275.251 5 6
279.2284 5 6
279.2332 5 6
281.2527 5 6
289.2044 8 9
289.2068 5 6
289.2092 8 9
289.2116 18 20
289.214 15 17
289.2164 13 14
289.2188 13 14
289.2212 10 11
289.2236 5 6
289.226 10 11
289.2284 8 9
291.25 5 6
293.2037 5 6
293.2109 5 6
293.2206 8 9
293.2278 5 6
301.1965 5 6
301.1989 10 11
301.2014 20 22
301.2039 20 22
301.2063 28 31
301.2087 26 29
301.2112 20 22
301.2137 23 26
301.2161 41 46
301.2185 41 46
301.221 26 29
301.2234 36 40
301.2259 31 35
301.2283 33 37
301.2308 5 6
301.2332 8 9
301.2357 10 11
301.2381 5 6
302.2185 5 6
318.2241 5 6
318.2442 5 6
318.2593 5 6
318.2618 5 6
319.0476 5 6
319.1888 5 6
319.1938 5 6
319.1964 29 32
319.1989 13 14
319.2014 31 35
319.2039 55 61
319.2065 60 67
319.209 121 135
319.2115 201 224
319.214 266 297
319.2165 311 347
319.2191 469 523
319.2216 528 589
319.2241 483 539
319.2266 632 705
319.2291 603 672
319.2317 569 634
319.2342 477 532
319.2367 393 438
319.2392 364 406
319.2417 220 245
319.2443 112 125
319.2468 110 123
319.2493 97 108
319.2518 75 84
319.2543 32 36
319.2569 19 21
319.2594 21 23
319.2619 14 16
319.2644 11 12
319.2669 5 6
319.2695 5 6
320.2181 5 6
320.2206 8 9
320.2282 13 14
320.2307 13 14
320.2358 8 9
320.2383 5 6
320.2434 5 6
320.2484 5 6
321.7677 5 6
389.224 8 9
404.2675 5 6
460.257 5 6
460.2661 8 9
460.2691 8 9
460.2721 8 9
460.2751 10 11
460.2782 15 17
460.2812 10 11
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460.2873 10 11
460.2903 26 29
460.2933 20 22
460.2993 8 9
460.3024 5 6
460.3115 8 9
460.3145 8 9
478.2558 5 6
478.2589 8 9
478.2651 20 22
478.2682 10 11
478.2712 10 11
478.2744 20 22
478.2774 41 46
478.2805 18 20
478.2836 64 71
478.2867 38 42
478.2898 43 48
478.2928 51 57
478.2959 69 77
478.299 59 66
478.3021 59 66
478.3052 20 22
478.3083 48 54
478.3114 33 37
478.3145 33 37
478.3175 20 22
478.3206 13 14
478.3237 8 9
479.077 5 6
479.321 5 6
526.2786 5 6
526.2851 13 14
526.2883 5 6
526.2916 5 6
526.2948 10 11
526.3013 15 17
526.3045 5 6
526.3077 10 11
526.311 5 6
526.3142 8 9
526.3239 5 6
544.2715 8 9
544.2814 10 11
544.2847 5 6
544.288 5 6
544.2913 5 6
544.2946 10 11
544.2978 13 14
544.3011 15 17
544.3044 10 11
544.3077 10 11
544.311 8 9
544.3143 13 14
544.3176 10 11
544.3209 5 6
544.3242 10 11
544.3275 8 9
544.3307 13 14
544.334 5 6
544.3373 5 6
709.444 10 11
709.4478 5 6
709.4628 8 9
728.7972 5 6
735.4593 5 6
735.5052 5 6
778.0148 5 6
778.066 5 6
778.0739 10 11
778.0778 5 6
778.0896 8 9
778.1093 8 9
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780.4135 5 6
780.4253 5 6
780.4292 5 6
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780.441 13 14
780.445 23 26
780.4489 10 11
780.4529 31 35
780.4568 46 51
780.4608 62 69
780.4647 21 23
780.4686 22 25
780.4726 79 88
780.4765 103 115
780.4805 195 217
780.4844 244 272
780.4883 262 292
780.4923 357 398
780.4962 420 468
780.5002 551 614
780.5041 624 696
780.5081 728 812
780.512 796 888
780.5159 793 884
780.5199 847 944
780.5238 794 885
780.5278 896 999
780.5317 816 910
780.5356 838 934
780.5396 871 971
780.5435 757 844
780.5475 662 738
780.5514 536 598
780.5554 492 549
780.5593 342 381
780.5632 279 311
780.5672 219 244
780.5711 189 211
780.5751 110 123
780.579 73 81
780.5829 29 32
780.5869 40 45
780.5908 44 49
780.5948 31 35
780.5987 12 13
780.6027 21 23
780.6066 16 18
780.6105 8 9
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781.5135 13 14
781.5175 28 31
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795.4478 8 9
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854.4974 8 9
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854.5097 18 20
854.5139 20 22
854.518 10 11
854.5221 20 22
854.5262 48 54
854.5303 69 77
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854.5427 69 77
854.5469 56 62
854.551 77 86
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854.5592 61 68
854.5634 84 94
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854.5798 82 91
854.584 66 74
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854.5922 43 48
854.5964 31 35
854.6005 28 31
854.6046 13 14
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854.6129 10 11
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855.6031 5 6
//
