ACCESSION: MSBNK-RIKEN_IMS-LQA00322
RECORD_TITLE: PI(16:0/9-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$NAME: PI(16:0/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₉O₁₄P
CH$EXACT_MASS: 850.520747
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H79O14P/c1-3-5-7-9-11-12-13-14-15-16-18-22-26-30-36(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)31-27-23-19-21-25-29-34(44)28-24-20-17-10-8-6-4-2/h17,20,24,28,34-35,38-44,47-51H,3-16,18-19,21-23,25-27,29-33H2,1-2H3,(H,52,53)/b20-17-,28-24+
CH$LINK: INCHIKEY URFSWIVVYAHACE-PCHRQBGLSA-N
CH$LINK: PUBCHEM CID:134771366

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$SPLASH: splash10-0002-0010000090-b9c9032868d78e11e440
PK$NUM_PEAK: 197
PK$PEAK: m/z int. rel.int.
  152.9899 20 11
  152.9934 20 11
  152.9951 20 11
  152.9986 20 11
  171.0914 20 11
  171.095 20 11
  171.0987 31 17
  171.1024 31 17
  171.1043 31 17
  171.1061 20 11
  222.9934 20 11
  222.9955 31 17
  222.9976 41 23
  223.0018 31 17
  223.0081 41 23
  223.0145 20 11
  240.9954 51 28
  240.9998 82 45
  241.002 122 67
  241.0042 71 39
  241.0064 82 45
  241.0086 194 107
  241.0108 173 95
  241.013 163 90
  241.0152 92 51
  241.0173 92 51
  241.0195 71 39
  241.0217 51 28
  241.0239 61 34
  241.0261 31 17
  241.0305 20 11
  255.218 20 11
  255.2203 31 17
  255.2226 82 45
  255.2248 163 90
  255.2271 102 56
  255.2293 153 84
  255.2316 255 140
  255.2338 143 79
  255.2361 173 95
  255.2383 143 79
  255.2406 82 45
  255.2428 51 28
  255.2451 20 11
  255.2519 20 11
  259.0145 20 11
  259.0258 31 17
  259.0281 20 11
  277.2108 61 34
  277.2131 51 28
  277.2155 122 67
  277.2178 92 51
  277.2202 61 34
  277.2225 102 56
  277.2249 61 34
  277.2272 20 11
  277.2319 20 11
  295.1998 20 11
  295.2022 20 11
  295.2095 92 51
  295.2119 71 39
  295.2143 20 11
  295.2168 82 45
  295.2192 153 84
  295.2216 112 62
  295.224 194 107
  295.2265 173 95
  295.2289 143 79
  295.2313 61 34
  295.2337 163 90
  295.2361 41 23
  295.2386 61 34
  295.241 61 34
  295.2458 31 17
  295.2483 20 11
  295.2507 20 11
  297.0305 31 17
  297.033 20 11
  297.0378 20 11
  297.0403 31 17
  297.0427 31 17
  365.2728 20 11
  391.2095 31 17
  391.2123 31 17
  391.2151 71 39
  391.2179 51 28
  391.2206 31 17
  391.2234 41 23
  391.2262 41 23
  391.229 41 23
  391.2318 41 23
  391.2346 41 23
  391.243 31 17
  391.2458 20 11
  431.1859 20 11
  431.2006 31 17
  431.2035 20 11
  431.2094 41 23
  431.2123 51 28
  431.2152 61 34
  431.2182 20 11
  431.2211 51 28
  431.224 41 23
  431.227 51 28
  431.2299 41 23
  431.2328 41 23
  431.2357 51 28
  431.2387 51 28
  464.3092 31 17
  553.2525 31 17
  553.2559 31 17
  553.2625 31 17
  553.2658 20 11
  553.2724 51 28
  553.2758 71 39
  553.2791 41 23
  553.2824 31 17
  553.2857 51 28
  553.289 61 34
  553.2924 51 28
  553.2957 20 11
  553.299 20 11
  553.3023 31 17
  553.3056 41 23
  553.3123 20 11
  553.3255 20 11
  571.2823 41 23
  571.2958 20 11
  593.2419 20 11
  593.2453 31 17
  593.2488 31 17
  593.2522 92 51
  593.2556 61 34
  593.259 41 23
  593.2659 51 28
  593.2694 92 51
  593.2728 71 39
  593.2762 51 28
  593.2797 71 39
  593.2866 20 11
  593.29 41 23
  593.2935 31 17
  593.2969 71 39
  593.3003 41 23
  593.3037 31 17
  611.2787 20 11
  687.4764 20 11
  687.4875 20 11
  849.4376 31 17
  849.4499 11 6
  849.454 44 24
  849.4581 55 30
  849.4622 112 62
  849.4664 243 134
  849.4705 224 123
  849.4746 333 183
  849.4787 475 261
  849.4828 525 288
  849.4869 556 306
  849.491 843 463
  849.4951 1184 651
  849.4993 1148 631
  849.5034 1266 696
  849.5075 1455 800
  849.5116 1653 908
  849.5157 1814 997
  849.5198 1818 999
  849.5239 1567 861
  849.528 1573 864
  849.5322 1449 796
  849.5363 1309 719
  849.5404 1313 722
  849.5445 880 484
  849.5486 782 430
  849.5527 657 361
  849.5568 568 312
  849.5609 349 192
  849.5651 383 210
  849.5692 159 87
  849.5733 169 93
  849.5774 181 99
  849.5815 50 27
  849.5856 25 14
  849.5897 62 34
  849.5938 62 34
  849.598 24 13
  849.6021 37 20
  849.6103 12 7
  849.6226 22 12
  849.8406 11 6
  849.9311 13 7
  850.4907 41 23
  850.503 20 11
  850.5112 20 11
  850.5153 41 23
  850.5236 31 17
  850.5277 31 17
//