ACCESSION: MSBNK-RIKEN_IMS-LQA00189
RECORD_TITLE: PE(16:0/8-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$NAME: PE(16:0/8-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₉P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H72NO9P/c1-3-5-7-9-11-13-15-16-17-19-21-23-28-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-29-25-24-27-31-38(43)30-26-22-20-18-14-12-10-8-6-4-2/h6,8,12,14,20,22,24,26-27,30,38-39,43H,3-5,7,9-11,13,15-19,21,23,25,28-29,31-37,42H2,1-2H3,(H,46,47)/b8-6-,14-12-,22-20-,27-24-,30-26+
CH$LINK: INCHIKEY CQSVQAORKBSFFI-VNGMVFGLSA-N
CH$LINK: PUBCHEM CID:134724864

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$FOCUSED_ION: PRECURSOR_M/Z 752.4871934
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0041000900-0cc4efb7baf82d90bc81
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  78.96184 20 88
  131.086 20 88
  155.0607 20 88
  155.073 51 225
  255.2083 31 137
  255.2105 61 270
  255.2128 31 137
  255.215 31 137
  255.2195 51 225
  255.2218 82 362
  255.224 82 362
  255.2263 71 314
  255.2286 51 225
  255.2308 112 495
  255.2331 133 588
  255.2353 92 407
  255.2376 71 314
  255.2398 41 181
  255.2421 82 362
  255.2443 71 314
  255.2466 31 137
  255.2489 41 181
  255.2534 31 137
  281.2484 31 137
  281.2531 20 88
  299.1947 31 137
  299.1971 31 137
  299.1996 41 181
  299.202 31 137
  299.2044 20 88
  299.2069 31 137
  299.2118 20 88
  299.2142 20 88
  317.1907 20 88
  317.1957 20 88
  317.2058 61 270
  317.2083 71 314
  317.2108 82 362
  317.2133 20 88
  317.2159 51 225
  317.2184 51 225
  317.2209 20 88
  317.2284 31 137
  434.2721 31 137
  452.2463 20 88
  452.2793 20 88
  452.2823 31 137
  452.2853 20 88
  452.2883 20 88
  452.2943 20 88
  514.2454 20 88
  752.4299 31 137
  752.4338 20 88
  752.4377 20 88
  752.4415 31 137
  752.4454 41 181
  752.4493 20 88
  752.4532 61 270
  752.457 113 500
  752.4609 113 500
  752.4648 82 362
  752.4686 82 362
  752.4725 113 500
  752.4764 153 676
  752.4803 83 367
  752.4841 185 818
  752.488 133 588
  752.4919 164 725
  752.4957 226 999
  752.4996 113 500
  752.5035 154 681
  752.5073 103 455
  752.5112 165 729
  752.5151 92 407
  752.519 83 367
  752.5228 61 270
  752.5267 71 314
  752.5306 20 88
  752.5344 41 181
  752.5383 61 270
  752.5499 31 137
  752.5538 20 88
  753.545 20 88
//