ACCESSION: MSBNK-RIKEN_IMS-LQA00234
RECORD_TITLE: PE(18:0/18-HEPE); 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$NAME: PE(18:0/18-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-40(45)4-2/h14-15,17-18,23-24,26-27,30,33,40-41,45H,3-13,16,19-22,25,28-29,31-32,34-39,44H2,1-2H3,(H,48,49)/b17-14-,18-15-,26-23-,27-24-,33-30+
CH$LINK: INCHIKEY CKUBTCOLMGGEKZ-KFNQGDNQSA-N
CH$LINK: PUBCHEM CID:134724240

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$FOCUSED_ION: PRECURSOR_M/Z 780.5184935
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0031000900-e1d552349edcf4fcbb3e
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  215.187 20 109
  243.1971 20 109
  255.213 31 168
  255.231 20 109
  259.1683 20 109
  259.1797 20 109
  281.2534 20 109
  283.2493 20 109
  283.2564 31 168
  283.2588 51 277
  283.2612 71 385
  283.2635 41 223
  283.2659 71 385
  283.2683 41 223
  283.2707 51 277
  299.1877 20 109
  299.1926 20 109
  299.1999 20 109
  299.2023 20 109
  299.2048 20 109
  299.2097 20 109
  303.2478 20 109
  303.2601 20 109
  317.1886 20 109
  317.1936 20 109
  317.2062 41 223
  317.2087 61 331
  317.2112 20 109
  317.2137 41 223
  317.2162 41 223
  317.2188 51 277
  480.3139 20 109
  480.3355 20 109
  693.4473 20 109
  693.4547 20 109
  693.4584 31 168
  780.4616 31 168
  780.4656 20 109
  780.4813 41 223
  780.4853 61 331
  780.4892 51 277
  780.4932 61 331
  780.4971 41 223
  780.501 71 385
  780.505 61 331
  780.5089 71 385
  780.5129 184 999
  780.5168 61 331
  780.5208 71 385
  780.5247 61 331
  780.5286 122 662
  780.5326 71 385
  780.5365 71 385
  780.5405 102 554
  780.5444 71 385
  780.5483 51 277
  780.5523 51 277
  780.5562 20 109
  780.5602 51 277
  780.5641 20 109
  780.5759 41 223
  780.5799 20 109
//