ACCESSION: MSBNK-RIKEN_IMS-LQA00384
RECORD_TITLE: PS(18:1/16,17-EpDPE); 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$NAME: PS(18:1/16,17-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₇₆NO₁₁P
CH$EXACT_MASS: 849.515597
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C46H76NO11P/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-27-31-35-44(48)54-37-40(38-55-59(52,53)56-39-41(47)46(50)51)57-45(49)36-32-28-25-22-19-16-15-17-20-23-26-30-34-43-42(58-43)33-29-6-4-2/h6,12-13,16-17,19-20,25-26,28-30,40-43H,3-5,7-11,14-15,18,21-24,27,31-39,47H2,1-2H3,(H,50,51)(H,52,53)/b13-12-,19-16-,20-17-,28-25-,29-6-,30-26-
CH$LINK: INCHIKEY QDQUELPWYILSFA-YQUQWSCKSA-N
CH$LINK: PUBCHEM CID:134760382

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$FOCUSED_ION: PRECURSOR_M/Z 848.5083228
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03dj-0130600970-7172aeae5b8570f01914
PK$NUM_PEAK: 206
PK$PEAK: m/z int. rel.int.
  78.95335 6 43
  78.9546 6 43
  78.95709 6 43
  78.95833 6 43
  78.95958 6 43
  78.96083 6 43
  78.96207 12 85
  78.96456 6 43
  152.979 6 43
  152.9843 6 43
  152.986 6 43
  152.9877 24 170
  152.9895 24 170
  152.9912 45 319
  152.9929 6 43
  152.9947 30 213
  152.9964 18 128
  152.9999 6 43
  153.0051 6 43
  170.9995 6 43
  171.0013 6 43
  201.1553 6 43
  201.1632 6 43
  201.1652 6 43
  233.15 6 43
  233.1522 6 43
  233.1543 6 43
  233.1607 6 43
  233.1671 6 43
  245.1498 6 43
  245.1586 6 43
  245.1652 6 43
  253.2128 6 43
  253.2217 6 43
  253.2284 6 43
  267.1908 12 85
  281.222 6 43
  281.2267 12 85
  281.2314 6 43
  281.2338 24 170
  281.2361 38 269
  281.2385 6 43
  281.2409 34 241
  281.2432 24 170
  281.2456 64 453
  281.2479 53 376
  281.2503 24 170
  281.2526 32 227
  281.255 38 269
  281.2573 6 43
  281.2597 6 43
  281.2644 6 43
  281.2668 6 43
  343.2098 6 43
  343.2124 6 43
  343.215 12 85
  343.2176 12 85
  343.2202 6 43
  343.2228 18 128
  343.2254 24 170
  343.228 12 85
  343.2306 6 43
  343.2332 18 128
  343.2358 6 43
  415.127 6 43
  415.1442 6 43
  417.2186 12 85
  417.2215 12 85
  417.2243 6 43
  417.2272 12 85
  417.23 38 269
  417.2329 34 241
  417.2358 24 170
  417.2386 56 397
  417.2415 46 326
  417.2444 18 128
  417.2473 32 227
  417.2501 24 170
  417.253 24 170
  417.2558 12 85
  417.2644 12 85
  417.2673 6 43
  421.9935 6 43
  421.9963 6 43
  435.2337 6 43
  435.2367 6 43
  435.2396 6 43
  435.2425 6 43
  435.2455 12 85
  435.2484 12 85
  435.2571 24 170
  435.2601 18 128
  435.263 6 43
  435.2747 6 43
  479.1888 6 43
  479.1918 12 85
  479.201 12 85
  479.2041 24 170
  479.2072 32 227
  479.2102 35 248
  479.2133 38 269
  479.2164 37 262
  479.2195 36 255
  479.2225 24 170
  479.2256 35 248
  479.2287 30 213
  479.2317 6 43
  479.2379 24 170
  497.1894 6 43
  497.2082 6 43
  497.2176 12 85
  497.2238 6 43
  497.227 32 227
  497.2301 6 43
  497.2332 12 85
  497.2363 6 43
  497.2426 18 128
  497.2457 6 43
  497.252 6 43
  497.2614 6 43
  499.8637 6 43
  499.9045 6 43
  639.8132 6 43
  639.8167 6 43
  649.6385 6 43
  649.6457 6 43
  756.4856 6 43
  756.5396 6 43
  759.0878 6 43
  759.1149 6 43
  761.4042 6 43
  761.4313 12 85
  761.4352 12 85
  761.4391 12 85
  761.4429 34 241
  761.4468 24 170
  761.4507 32 227
  761.4545 75 531
  761.4584 62 439
  761.4623 90 638
  761.4661 83 588
  761.47 111 786
  761.4739 141 999
  761.4778 86 609
  761.4816 73 517
  761.4855 56 397
  761.4894 82 581
  761.4932 50 354
  761.4971 59 418
  761.501 30 213
  761.5049 18 128
  761.5087 6 43
  761.5126 18 128
  761.5165 6 43
  761.5203 6 43
  761.5242 6 43
  761.5319 12 85
  774.4788 6 43
  774.4866 6 43
  774.51 6 43
  774.514 12 85
  774.5178 6 43
  774.5217 6 43
  774.5295 6 43
  774.5334 6 43
  774.5374 6 43
  774.5413 6 43
  774.5491 12 85
  774.5686 6 43
  780.4974 6 43
  780.5209 6 43
  780.5327 6 43
  847.9497 6 43
  847.9946 6 43
  848.3827 6 43
  848.399 6 43
  848.4317 6 43
  848.4481 6 43
  848.4521 6 43
  848.4562 6 43
  848.4603 6 43
  848.4644 6 43
  848.4684 30 213
  848.4725 34 241
  848.4766 52 368
  848.4807 41 290
  848.4848 44 312
  848.4889 50 354
  848.493 36 255
  848.4971 88 623
  848.5012 83 588
  848.5052 79 560
  848.5093 64 453
  848.5134 56 397
  848.5175 66 468
  848.5215 87 616
  848.5256 71 503
  848.5297 64 453
  848.5338 37 262
  848.5379 35 248
  848.542 18 128
  848.5461 18 128
  848.5502 18 128
  848.5624 12 85
  848.5665 6 43
  848.5747 6 43
//