ACCESSION: MSBNK-RIKEN_IMS-LQA00363
RECORD_TITLE: PI(18:1/17-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$NAME: PI(18:1/17-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₉H₈₁O₁₄P
CH$EXACT_MASS: 924.536397
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C=C\C(O)C\C=C/CC
CH$IUPAC: InChI=1S/C49H81O14P/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/h6,12-13,15,17-18,20,24,26-27,29-31,35,40-41,44-50,53-57H,3-5,7-11,14,16,19,21-23,25,28,32-34,36-39H2,1-2H3,(H,58,59)/b13-12-,18-15-,20-17-,27-24-,29-26-,30-6-,35-31-
CH$LINK: INCHIKEY NVAOHLZJQDRFHD-JEPRQCOJSA-N
CH$LINK: PUBCHEM CID:134753782

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$FOCUSED_ION: PRECURSOR_M/Z 923.5291178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0000000009-e8e8349b9feec24d3397
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  152.9974 10 26
  201.1557 15 39
  201.1637 10 26
  201.1677 10 26
  201.1697 10 26
  241.0052 15 39
  241.0074 31 80
  241.0096 25 65
  241.0118 41 106
  241.014 46 119
  241.0162 25 65
  241.0184 36 93
  241.0206 15 39
  241.0228 10 26
  241.0249 15 39
  245.1585 10 26
  259.0266 10 26
  281.231 10 26
  281.2334 15 39
  281.2357 31 80
  281.2405 20 52
  281.2428 20 52
  281.2452 10 26
  281.2476 31 80
  281.2523 15 39
  281.257 10 26
  281.2617 15 39
  281.2665 10 26
  297.0354 10 26
  297.0427 10 26
  325.1982 10 26
  325.2109 20 52
  325.216 10 26
  325.2236 10 26
  325.2261 10 26
  325.2287 10 26
  343.1982 10 26
  343.2086 10 26
  343.2112 15 39
  343.2138 10 26
  343.2165 15 39
  343.2191 20 52
  343.2217 15 39
  343.2243 31 80
  343.2269 15 39
  343.2295 15 39
  343.2321 36 93
  343.2347 15 39
  343.24 20 52
  343.2426 10 26
  417.2201 10 26
  417.2288 15 39
  417.2374 20 52
  417.2605 10 26
  435.2477 10 26
  474.6266 10 26
  479.2332 15 39
  579.2765 10 26
  579.2798 15 39
  579.2833 15 39
  579.2867 20 52
  579.29 15 39
  579.2935 10 26
  579.2969 15 39
  579.3036 20 52
  579.307 10 26
  579.3104 10 26
  579.3138 10 26
  579.3206 15 39
  597.294 15 39
  597.2975 10 26
  597.3044 10 26
  597.3078 10 26
  597.3147 10 26
  597.3216 25 65
  641.2689 10 26
  641.2725 10 26
  641.2796 10 26
  641.2975 10 26
  771.3986 10 26
  923.4446 10 26
  923.4489 10 26
  923.4531 46 119
  923.4575 31 80
  923.4617 61 158
  923.466 25 65
  923.4703 77 200
  923.4746 57 148
  923.4789 73 189
  923.4832 115 298
  923.4874 83 215
  923.4918 126 327
  923.496 169 439
  923.5003 181 470
  923.5046 206 535
  923.5089 195 506
  923.5132 319 828
  923.5175 347 900
  923.5217 385 999
  923.526 330 856
  923.5303 291 755
  923.5346 375 973
  923.5389 311 807
  923.5432 354 919
  923.5475 369 957
  923.5518 348 903
  923.556 246 638
  923.5604 273 708
  923.5646 208 540
  923.5689 144 374
  923.5732 154 400
  923.5775 117 304
  923.5818 103 267
  923.5861 102 265
  923.5903 43 112
  923.5947 38 99
  923.5989 10 26
  923.6032 20 52
  923.6075 33 86
  923.6118 22 57
  923.6161 15 39
  923.6204 10 26
  923.6461 10 26
  924.4739 10 26
  924.4954 15 39
  924.4996 15 39
  924.5082 10 26
  924.5125 20 52
  924.5168 20 52
  924.5254 10 26
  924.5297 15 39
  924.5339 25 65
  924.5383 15 39
  924.5425 10 26
  924.5468 10 26
  924.5511 10 26
  924.5597 20 52
  924.564 10 26
  924.5726 15 39
  924.5768 10 26
//