ACCESSION: MSBNK-RIKEN_IMS-LQA00344
RECORD_TITLE: PI(18:0/17-HDoHE); 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$NAME: PI(18:0/17-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₉H₈₃O₁₄P
CH$EXACT_MASS: 926.552047
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C=C\C(O)C\C=C/CC
CH$IUPAC: InChI=1S/C49H83O14P/c1-3-5-7-8-9-10-11-12-13-16-19-22-25-28-32-36-42(51)60-38-41(39-61-64(58,59)63-49-47(56)45(54)44(53)46(55)48(49)57)62-43(52)37-33-29-26-23-20-17-14-15-18-21-24-27-31-35-40(50)34-30-6-4-2/h6,15,17-18,20,24,26-27,29-31,35,40-41,44-50,53-57H,3-5,7-14,16,19,21-23,25,28,32-34,36-39H2,1-2H3,(H,58,59)/b18-15-,20-17-,27-24-,29-26-,30-6-,35-31-
CH$LINK: INCHIKEY WBFSAFNEOJWXJW-ZLJAWOKESA-N
CH$LINK: PUBCHEM CID:134775154

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$FOCUSED_ION: PRECURSOR_M/Z 925.5447679
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0000000009-3b4e448c2adc63628e5b
PK$NUM_PEAK: 215
PK$PEAK: m/z int. rel.int.
  78.96171 5 14
  119.0866 5 14
  147.1144 5 14
  152.9941 10 29
  169.0071 5 14
  201.1579 8 23
  201.1639 8 23
  201.1659 5 14
  201.1679 8 23
  210.039 5 14
  241.0011 13 38
  241.0033 18 52
  241.0054 25 72
  241.0076 15 43
  241.0098 15 43
  241.012 31 90
  241.0142 5 14
  241.0164 18 52
  241.0186 18 52
  241.0208 5 14
  245.1499 8 23
  245.1543 5 14
  245.1565 8 23
  245.1653 5 14
  259.0177 5 14
  259.0222 5 14
  272.0718 5 14
  272.0788 5 14
  273.1505 5 14
  274.1424 5 14
  274.1588 5 14
  281.2147 5 14
  281.217 10 29
  281.2194 5 14
  281.2218 5 14
  281.2265 10 29
  281.2336 8 23
  281.236 5 14
  283.2461 8 23
  283.2508 5 14
  283.2532 5 14
  283.2556 13 38
  283.2603 8 23
  283.2627 5 14
  283.2651 15 43
  283.2675 13 38
  283.2698 8 23
  283.2793 8 23
  290.0855 5 14
  290.0879 5 14
  297.0332 5 14
  297.0356 5 14
  299.2332 5 14
  299.238 5 14
  312.067 5 14
  312.0745 8 23
  325.2111 5 14
  325.2137 8 23
  325.2162 5 14
  325.2238 5 14
  332.0995 5 14
  343.2062 5 14
  343.2088 8 23
  343.2115 10 29
  343.2167 15 43
  343.2193 5 14
  343.2219 15 43
  343.2245 13 38
  343.2271 33 96
  343.2298 20 58
  343.2324 5 14
  343.235 10 29
  343.2376 10 29
  343.2402 5 14
  343.2455 5 14
  343.2533 10 29
  419.2402 8 23
  419.2431 8 23
  419.2489 10 29
  419.2518 5 14
  419.2547 5 14
  419.2605 15 43
  419.2633 8 23
  419.2662 8 23
  419.2691 5 14
  419.2836 5 14
  470.1251 5 14
  470.1373 5 14
  470.1495 10 29
  470.1526 10 29
  470.1679 10 29
  470.1709 5 14
  470.1771 5 14
  479.1933 5 14
  479.2088 5 14
  479.2149 5 14
  479.2211 5 14
  479.2335 5 14
  479.2427 5 14
  516.1531 5 14
  520.0359 5 14
  537.1212 5 14
  537.5201 5 14
  580.4183 5 14
  581.2889 5 14
  581.2923 5 14
  581.2957 5 14
  581.3025 8 23
  581.3059 13 38
  581.3127 5 14
  581.3161 10 29
  581.3195 8 23
  599.296 13 38
  599.3064 8 23
  599.3133 5 14
  599.3167 5 14
  599.3237 5 14
  599.3409 5 14
  641.2477 5 14
  641.2513 5 14
  641.2584 8 23
  641.2656 10 29
  641.2763 5 14
  641.2799 5 14
  641.2834 5 14
  641.2906 5 14
  649.3984 5 14
  860.6386 5 14
  861.6448 5 14
  922.6518 5 14
  925.3624 5 14
  925.3968 8 23
  925.4053 5 14
  925.4097 5 14
  925.4225 8 23
  925.4268 5 14
  925.4311 18 52
  925.4354 15 43
  925.4397 5 14
  925.444 13 38
  925.4482 10 29
  925.4526 15 43
  925.4568 13 38
  925.4611 23 67
  925.4655 10 29
  925.4697 18 52
  925.474 15 43
  925.4783 38 110
  925.4826 49 142
  925.4869 49 142
  925.4912 112 324
  925.4955 89 258
  925.4998 105 304
  925.5041 79 229
  925.5084 141 408
  925.5126 164 475
  925.517 127 368
  925.5212 201 582
  925.5255 233 675
  925.5298 204 591
  925.5341 294 851
  925.5384 297 860
  925.5427 310 898
  925.547 345 999
  925.5513 329 953
  925.5556 299 866
  925.5599 342 990
  925.5641 188 544
  925.5685 263 762
  925.5728 251 727
  925.577 257 744
  925.5814 219 634
  925.5856 139 402
  925.5899 120 347
  925.5942 139 402
  925.5985 91 264
  925.6028 70 203
  925.6071 55 159
  925.6114 44 127
  925.6157 23 67
  925.62 20 58
  925.6243 8 23
  925.6285 21 61
  925.6329 13 38
  925.6371 5 14
  925.9033 5 14
  925.9248 8 23
  925.942 8 23
  925.9506 13 38
  925.9548 5 14
  925.9591 8 23
  925.9634 8 23
  925.9677 8 23
  925.9806 5 14
  925.9849 5 14
  925.9935 5 14
  925.9977 5 14
  926.0063 5 14
  926.0106 5 14
  926.4658 5 14
  926.4787 8 23
  926.5217 10 29
  926.5303 8 23
  926.5432 5 14
  926.5474 5 14
  926.5518 5 14
  926.556 10 29
  926.5603 8 23
  926.5646 8 23
  926.5689 13 38
  926.5904 5 14
  926.5947 5 14
  990.2735 5 14
  1174.714 5 14
  1195.679 5 14
//