ACCESSION: MSBNK-RIKEN_IMS-LQA00244
RECORD_TITLE: PE(18:0/9-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$NAME: PE(18:0/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₈NO₉P
CH$EXACT_MASS: 759.541417
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C41H78NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-28-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-29-25-21-23-27-31-38(43)30-26-22-19-10-8-6-4-2/h19,22,26,30,38-39,43H,3-18,20-21,23-25,27-29,31-37,42H2,1-2H3,(H,46,47)/b22-19-,30-26+
CH$LINK: INCHIKEY DVESSCHJOGWWRV-FHHGPMHOSA-N
CH$LINK: PUBCHEM CID:134728136

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$FOCUSED_ION: PRECURSOR_M/Z 758.5341436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4j-0090000600-5fef2bebb37799d2cf05
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  171.0951 20 123
  171.0988 20 123
  171.1006 31 190
  171.1024 31 190
  171.1061 20 123
  255.2294 51 313
  255.2316 20 123
  255.2339 31 190
  277.2108 41 251
  277.2132 20 123
  277.2155 61 374
  277.2179 51 313
  277.2202 31 190
  277.2226 41 251
  277.2249 20 123
  277.2273 51 313
  277.2296 20 123
  279.2466 20 123
  281.245 20 123
  281.2473 20 123
  281.2521 31 190
  283.248 20 123
  283.2504 20 123
  283.2528 31 190
  283.2552 51 313
  283.2575 82 503
  283.2623 102 625
  283.2646 71 435
  283.267 61 374
  283.2694 82 503
  283.2718 82 503
  283.2741 31 190
  283.2765 20 123
  283.2789 41 251
  283.2813 20 123
  283.2837 20 123
  283.286 20 123
  295.212 51 313
  295.2144 31 190
  295.2169 61 374
  295.2193 51 313
  295.2217 92 564
  295.2241 122 748
  295.2266 163 999
  295.229 102 625
  295.2314 143 876
  295.2338 71 435
  295.2362 92 564
  295.2387 82 503
  295.2411 41 251
  295.2459 41 251
  480.3127 41 251
  480.3189 20 123
  480.322 31 190
  671.4412 20 123
  671.4594 31 190
  671.4631 31 190
  671.4667 20 123
  671.4704 20 123
  671.485 20 123
  671.4886 20 123
  758.4734 20 123
  758.489 20 123
  758.4968 31 190
  758.5006 61 374
  758.5045 51 313
  758.5084 82 503
  758.5162 92 564
  758.5201 92 564
  758.5239 71 435
  758.5278 143 876
  758.5317 112 686
  758.5356 112 686
  758.5395 122 748
  758.5434 82 503
  758.5472 133 815
  758.5511 61 374
  758.5551 92 564
  758.5589 92 564
  758.5628 82 503
  758.5667 41 251
  758.5745 41 251
  758.5784 20 123
  758.5822 20 123
  758.6017 20 123
//