ACCESSION: MSBNK-RIKEN_IMS-LQA00312
RECORD_TITLE: PI(16:0/13-HODE); 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$NAME: PI(16:0/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₉O₁₄P
CH$EXACT_MASS: 850.520747
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C43H79O14P/c1-3-5-7-8-9-10-11-12-13-16-19-22-26-30-36(45)54-32-35(33-55-58(52,53)57-43-41(50)39(48)38(47)40(49)42(43)51)56-37(46)31-27-23-20-17-14-15-18-21-25-29-34(44)28-24-6-4-2/h18,21,25,29,34-35,38-44,47-51H,3-17,19-20,22-24,26-28,30-33H2,1-2H3,(H,52,53)/b21-18-,29-25+
CH$LINK: INCHIKEY VCQUGGHDBKGPHY-RSQAHCHISA-N
CH$LINK: PUBCHEM CID:134772581

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$FOCUSED_ION: PRECURSOR_M/Z 849.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0020000090-5ec4473981d4a36cc522
PK$NUM_PEAK: 220
PK$PEAK: m/z int. rel.int.
  78.96308 20 10
  96.96758 20 10
  152.9852 20 10
  152.9869 20 10
  152.9956 31 15
  152.9974 31 15
  153.0026 20 10
  195.1327 20 10
  195.1366 31 15
  195.1386 41 20
  195.1425 31 15
  195.1445 31 15
  195.1465 20 10
  195.1484 20 10
  222.9917 31 15
  222.9938 61 30
  222.9959 71 35
  222.998 41 20
  223.0001 31 15
  223.0022 51 25
  223.0043 143 71
  223.0064 41 20
  223.0085 20 10
  223.0106 20 10
  240.9958 20 10
  240.998 31 15
  241.0002 41 20
  241.0024 92 46
  241.0046 122 60
  241.0067 92 46
  241.0089 235 116
  241.0111 173 86
  241.0133 214 106
  241.0155 184 91
  241.0177 143 71
  241.0199 143 71
  241.0221 133 66
  241.0243 61 30
  241.0265 71 35
  241.0352 20 10
  255.2139 20 10
  255.2161 31 15
  255.2184 20 10
  255.2206 41 20
  255.2229 51 25
  255.2251 133 66
  255.2274 153 76
  255.2296 194 96
  255.2319 255 126
  255.2341 204 101
  255.2364 194 96
  255.2387 163 81
  255.2409 112 55
  255.2432 61 30
  255.2454 82 41
  255.2477 41 20
  255.2499 31 15
  255.2522 20 10
  255.2544 20 10
  255.2567 20 10
  259.0125 20 10
  259.0216 20 10
  259.0262 20 10
  277.2039 20 10
  277.2063 31 15
  277.2086 20 10
  277.211 20 10
  277.2133 20 10
  277.2157 31 15
  277.218 61 30
  277.2204 20 10
  277.2251 20 10
  277.2274 41 20
  285.5992 21 10
  294.3158 21 10
  295.2049 20 10
  295.2073 52 26
  295.2097 52 26
  295.2121 93 46
  295.2146 166 82
  295.217 261 129
  295.2194 188 93
  295.2218 178 88
  295.2243 407 201
  295.2267 436 216
  295.2291 464 230
  295.2315 209 103
  295.2339 373 185
  295.2364 196 97
  295.2388 195 97
  295.2412 83 41
  295.2437 52 26
  295.2461 11 5
  295.2485 11 5
  297.0332 31 15
  297.0356 31 15
  297.038 41 20
  297.0429 41 20
  297.0453 20 10
  297.0478 31 15
  315.043 31 15
  315.0455 20 10
  315.058 20 10
  391.2178 51 25
  391.2234 51 25
  391.2262 31 15
  391.2289 51 25
  391.2318 61 30
  391.2345 31 15
  391.2373 20 10
  391.2485 20 10
  431.1975 41 20
  431.2004 41 20
  431.2033 31 15
  431.2063 41 20
  431.2092 92 46
  431.2121 92 46
  431.2151 61 30
  431.218 51 25
  431.2209 92 46
  431.2238 92 46
  431.2268 82 41
  431.2297 51 25
  431.2326 41 20
  431.2356 51 25
  431.2385 20 10
  449.2255 20 10
  449.2435 20 10
  553.2419 20 10
  553.2585 31 15
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  553.2652 31 15
  553.2685 31 15
  553.2751 71 35
  553.2784 41 20
  553.2817 31 15
  553.2851 31 15
  553.2884 31 15
  553.2917 61 30
  553.295 41 20
  553.2983 41 20
  553.3017 31 15
  553.3083 20 10
  593.248 31 15
  593.2514 51 25
  593.2549 51 25
  593.2583 61 30
  593.2617 41 20
  593.2652 71 35
  593.2686 102 50
  593.272 20 10
  593.2755 122 60
  593.2789 41 20
  593.2823 92 46
  593.2858 82 41
  593.2892 143 71
  593.2927 51 25
  593.2961 31 15
  593.2996 31 15
  593.3167 31 15
  611.2673 20 10
  611.2813 20 10
  611.2848 20 10
  611.3092 20 10
  767.5256 20 10
  846.8593 20 10
  849.4152 20 10
  849.4235 20 10
  849.4276 20 10
  849.4317 20 10
  849.4523 57 28
  849.4564 46 23
  849.4604 57 28
  849.4646 150 74
  849.4687 154 76
  849.4728 263 130
  849.4769 474 235
  849.481 562 278
  849.4852 738 365
  849.4893 971 481
  849.4933 1261 624
  849.4975 1158 573
  849.5016 1524 754
  849.5057 1513 749
  849.5098 1580 782
  849.5139 1664 824
  849.5181 2018 999
  849.5222 1911 946
  849.5262 1911 946
  849.5304 1726 854
  849.5345 1713 848
  849.5386 1552 768
  849.5427 1257 622
  849.5468 939 465
  849.551 748 370
  849.5551 785 389
  849.5591 505 250
  849.5633 578 286
  849.5674 303 150
  849.5715 291 144
  849.5756 130 64
  849.5797 125 62
  849.5839 62 31
  849.588 61 30
  849.592 76 38
  849.5962 12 6
  849.6003 13 6
  849.6085 35 17
  849.6332 23 11
  849.7155 20 10
  850.3819 20 10
  850.4847 20 10
  850.493 20 10
  850.5012 20 10
  850.5053 20 10
  850.5095 20 10
  850.5135 20 10
  850.5177 20 10
  850.5341 31 15
  850.5424 12 6
//