MassBank Record: MSBNK-RIKEN_IMS-LQA00049
ACCESSION: MSBNK-RIKEN_IMS-LQA00049
RECORD_TITLE: PC(16:0/8-HEPE); 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$NAME: PC(16:0/8-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H78NO9P
CH$EXACT_MASS: 795.541417
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H78NO9P/c1-6-8-10-12-14-16-18-19-20-22-24-26-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-27-30-34-41(46)33-29-25-23-21-17-15-13-11-9-7-2/h9,11,15,17,23,25,27,29-30,33,41-42,46H,6-8,10,12-14,16,18-22,24,26,28,31-32,34-40H2,1-5H3/b11-9-,17-15-,25-23-,30-27-,33-29+
CH$LINK: INCHIKEY
REOXLNYJQZMZCZ-KSSZHKSPSA-N
CH$LINK: PUBCHEM
CID:134763443
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-0050000900-62583fd5573c64d547a6
PK$NUM_PEAK: 301
PK$PEAK: m/z int. rel.int.
127.0782 7 8
155.0587 7 8
155.0622 7 8
155.0657 7 8
155.0675 17 18
155.0692 24 26
155.071 17 18
155.0727 14 15
155.0745 17 18
155.0763 14 15
155.0815 7 8
161.1365 10 11
161.1419 7 8
168.0346 14 15
168.0364 10 11
168.0383 10 11
168.0401 7 8
168.0437 10 11
168.0456 7 8
168.0474 14 15
168.0492 7 8
190.1329 7 8
201.1701 7 8
224.0626 7 8
224.0668 10 11
224.0689 20 22
224.071 17 18
224.0774 7 8
229.1986 7 8
242.0781 7 8
254.2218 7 8
254.4311 7 8
254.4356 7 8
254.4446 7 8
254.4513 7 8
255.1969 27 29
255.2014 24 26
255.2036 7 8
255.2059 25 27
255.2081 56 60
255.2104 46 50
255.2126 85 92
255.2149 121 131
255.2172 146 158
255.2194 246 266
255.2217 325 351
255.2239 430 464
255.2262 643 694
255.2284 678 732
255.2307 697 753
255.2329 712 769
255.2352 830 896
255.2375 729 787
255.2397 477 515
255.242 411 444
255.2442 246 266
255.2465 202 218
255.2487 79 85
255.251 87 94
255.2532 61 66
255.2555 51 55
255.2577 44 48
255.26 4 4
255.2623 15 16
255.2668 7 8
255.2848 4 4
256.2303 10 11
256.2415 7 8
256.2438 7 8
257.3291 7 8
273.2162 7 8
273.2325 7 8
281.2459 7 8
281.253 7 8
281.2577 7 8
291.101 7 8
291.1925 7 8
291.1997 10 11
299.18 7 8
299.1848 7 8
299.1873 24 26
299.1897 20 22
299.1922 20 22
299.1946 24 26
299.1971 31 33
299.1995 34 37
299.2019 20 22
299.2044 48 52
299.2068 24 26
299.2093 7 8
299.2117 17 18
299.2141 14 15
299.2166 10 11
299.219 7 8
299.2215 7 8
317.1857 7 8
317.1882 7 8
317.1932 10 11
317.1957 7 8
317.1982 27 29
317.2007 17 18
317.2033 51 55
317.2058 65 70
317.2083 68 73
317.2108 95 103
317.2133 68 73
317.2158 61 66
317.2184 58 63
317.2209 51 55
317.2234 31 33
317.2259 41 44
317.2284 27 29
317.2309 7 8
317.2334 7 8
317.2359 14 15
331.2444 7 8
453.1952 7 8
462.2694 7 8
462.2997 7 8
471.2099 7 8
480.2793 7 8
480.2979 7 8
480.3133 17 18
480.3164 17 18
480.3195 31 33
480.3257 7 8
480.3288 14 15
480.3319 7 8
480.335 7 8
524.2513 17 18
524.2545 7 8
524.2707 7 8
524.2739 7 8
524.2772 7 8
524.2804 10 11
524.2836 14 15
524.2868 7 8
524.29 17 18
524.3094 7 8
534.3173 7 8
542.2557 10 11
542.2689 10 11
542.2722 20 22
542.2755 24 26
542.2787 20 22
542.282 24 26
542.2853 34 37
542.2886 31 33
542.2919 14 15
542.2952 17 18
542.2985 31 33
542.3018 20 22
542.3051 27 29
542.3083 27 29
542.3116 20 22
542.3149 10 11
542.3248 10 11
542.328 7 8
542.351 7 8
546.3442 7 8
589.3843 7 8
589.3946 10 11
709.4253 14 15
709.4328 31 33
709.4366 17 18
709.4404 7 8
709.4441 14 15
709.4516 14 15
709.4554 10 11
709.4591 10 11
709.4704 24 26
709.4742 10 11
709.4779 7 8
709.4854 7 8
735.4479 10 11
735.4594 7 8
735.4632 10 11
735.4861 14 15
778.0385 7 8
778.0503 7 8
778.0818 10 11
778.0936 10 11
779.1094 7 8
779.5663 7 8
780.4254 10 11
780.4411 7 8
780.4451 7 8
780.449 20 22
780.4529 27 29
780.4569 41 44
780.4608 17 18
780.4648 22 24
780.4687 43 46
780.4727 54 58
780.4766 154 166
780.4805 165 178
780.4845 239 258
780.4884 262 283
780.4924 351 379
780.4963 365 394
780.5002 493 532
780.5042 595 643
780.5081 697 753
780.5121 704 760
780.516 863 932
780.52 772 834
780.5239 778 840
780.5278 844 912
780.5318 834 901
780.5357 925 999
780.5397 806 870
780.5436 661 714
780.5475 587 634
780.5515 410 443
780.5554 395 427
780.5594 328 354
780.5633 242 261
780.5673 184 199
780.5712 186 201
780.5751 117 126
780.5791 91 98
780.583 46 50
780.587 34 37
780.5909 53 57
780.5948 29 31
780.5988 20 22
780.6067 9 10
780.6185 7 8
780.6343 7 8
781.348 7 8
781.4703 7 8
781.4939 10 11
781.4979 20 22
781.5018 14 15
781.5057 7 8
781.5097 17 18
781.5136 24 26
781.5215 7 8
781.5255 17 18
781.5294 10 11
781.5334 10 11
781.5373 14 15
781.5413 14 15
781.5452 7 8
781.5491 7 8
781.561 10 11
781.5688 7 8
781.7424 7 8
794.5209 10 11
794.5328 14 15
794.5368 7 8
794.5408 7 8
794.5447 7 8
794.5487 7 8
794.5607 7 8
794.5765 10 11
795.4399 7 8
795.4478 10 11
795.4557 7 8
795.4677 17 18
795.4717 10 11
795.4836 7 8
795.4916 10 11
795.4955 10 11
795.4996 10 11
795.5075 10 11
795.5154 14 15
821.5852 7 8
854.4727 10 11
854.485 7 8
854.4933 7 8
854.5015 10 11
854.5056 7 8
854.5098 17 18
854.5139 17 18
854.518 7 8
854.5222 17 18
854.5262 31 33
854.5304 24 26
854.5345 48 52
854.5386 41 44
854.5428 44 48
854.5469 31 33
854.551 61 66
854.5551 51 55
854.5593 75 81
854.5634 82 89
854.5675 54 58
854.5717 58 63
854.5757 65 70
854.5799 44 48
854.584 31 33
854.5881 37 40
854.5923 54 58
854.5964 17 18
854.6005 34 37
854.6046 24 26
854.6088 20 22
854.6129 10 11
854.617 14 15
854.6335 7 8
//
