ACCESSION: MSBNK-RIKEN_IMS-LQA00379
RECORD_TITLE: PS(18:0/17,18-EpETE); 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$NAME: PS(18:0/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₁₁P
CH$EXACT_MASS: 825.515597
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C44H76NO11P/c1-3-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-42(46)52-35-38(36-53-57(50,51)54-37-39(45)44(48)49)55-43(47)34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-41-40(4-2)56-41/h13,16-17,20,22,25-26,29,38-41H,3-12,14-15,18-19,21,23-24,27-28,30-37,45H2,1-2H3,(H,48,49)(H,50,51)/b16-13-,20-17-,25-22-,29-26-
CH$LINK: INCHIKEY LFNVSLLSSLUWLY-YYTNFJIHSA-N
CH$LINK: PUBCHEM CID:134746379

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$FOCUSED_ION: PRECURSOR_M/Z 824.5083228
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00dr-0141600980-206071ade3b1eeaeeae4
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
  78.95465 12 68
  78.9559 12 68
  78.95839 12 68
  78.95964 24 135
  78.96088 12 68
  78.96337 12 68
  152.9843 12 68
  152.9861 12 68
  152.9878 48 271
  152.9895 24 135
  152.9913 24 135
  152.993 24 135
  152.9948 24 135
  152.9965 48 271
  152.9982 24 135
  153 12 68
  153.0017 24 135
  255.2053 12 68
  255.23 12 68
  255.239 12 68
  259.1617 12 68
  259.1707 12 68
  273.2173 12 68
  273.2196 12 68
  273.2312 12 68
  283.2533 12 68
  283.2556 113 638
  283.258 68 384
  283.2603 79 446
  283.2627 92 519
  283.265 48 271
  283.2674 104 587
  283.2698 48 271
  283.2721 60 339
  283.2745 12 68
  283.2769 24 135
  283.2816 12 68
  283.2863 12 68
  299.1946 12 68
  299.2018 12 68
  299.2067 12 68
  317.1838 12 68
  317.1988 12 68
  317.2013 24 135
  317.2038 12 68
  317.2063 36 203
  317.2088 24 135
  317.2138 24 135
  317.2163 12 68
  317.2188 48 271
  317.2213 12 68
  317.2288 12 68
  419.2237 12 68
  419.2294 12 68
  419.2323 12 68
  419.2352 24 135
  419.238 12 68
  419.2409 24 135
  419.2438 66 373
  419.2466 76 429
  419.2495 78 440
  419.2524 64 361
  419.2552 75 423
  419.2581 88 497
  419.261 48 271
  419.2639 74 418
  419.2668 48 271
  419.2696 12 68
  419.2725 36 203
  419.2811 12 68
  437.2347 12 68
  437.2464 12 68
  437.2493 12 68
  437.2581 12 68
  437.261 24 135
  437.264 36 203
  437.2669 24 135
  437.2728 48 271
  437.2757 12 68
  437.2816 12 68
  437.2874 12 68
  453.1848 12 68
  453.1938 12 68
  453.1998 12 68
  453.2028 24 135
  453.2057 36 203
  453.2117 24 135
  471.2093 12 68
  471.2306 12 68
  712.4673 12 68
  712.516 12 68
  737.4277 12 68
  737.4315 24 135
  737.4353 12 68
  737.4391 12 68
  737.4429 12 68
  737.4506 36 203
  737.4543 36 203
  737.4581 70 395
  737.462 87 491
  737.4658 90 508
  737.4696 125 706
  737.4734 141 796
  737.4772 176 993
  737.481 85 480
  737.4848 60 339
  737.4886 60 339
  737.4924 86 485
  737.4962 63 356
  737.5001 60 339
  737.5038 36 203
  737.5115 12 68
  737.5153 12 68
  737.5191 12 68
  737.5229 12 68
  737.5343 12 68
  750.4724 12 68
  750.48 24 135
  750.4839 24 135
  750.4877 12 68
  750.4916 24 135
  750.4954 12 68
  750.4993 12 68
  750.5031 24 135
  750.507 24 135
  750.5108 12 68
  750.5185 12 68
  750.5223 36 203
  750.5262 12 68
  750.5416 12 68
  824.4598 12 68
  824.4639 24 135
  824.4719 12 68
  824.476 24 135
  824.48 36 203
  824.484 60 339
  824.488 80 452
  824.4921 177 999
  824.4961 100 564
  824.5001 76 429
  824.5042 96 542
  824.5082 118 666
  824.5122 177 999
  824.5162 86 485
  824.5203 60 339
  824.5243 36 203
  824.5283 83 468
  824.5323 111 626
  824.5364 48 271
  824.5404 48 271
  824.5444 48 271
  824.5485 12 68
  824.5525 24 135
  824.5565 12 68
//