ACCESSION: MSBNK-RIKEN_IMS-LQA00258
RECORD_TITLE: PE(18:1/18-HEPE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PE(18:1/18-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₄NO₉P
CH$EXACT_MASS: 780.039
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C43H74NO9P/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/h11-12,14-15,17-18,23-24,26-27,30,33,40-41,45H,3-10,13,16,19-22,25,28-29,31-32,34-39,44H2,1-2H3,(H,48,49)/b12-11-,17-14-,18-15-,26-23-,27-24-,33-30+
CH$LINK: INCHIKEY UJROSWWABAZCBT-QPDIZCCMSA-N
CH$LINK: PUBCHEM CID:134770527

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$FOCUSED_ION: PRECURSOR_M/Z 778.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0032000900-36cc19bf943cf64c6977
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  255.2104 41 286
  255.2127 20 140
  259.1658 20 140
  259.1726 20 140
  273.2209 20 140
  281.2412 31 217
  281.2436 71 496
  281.246 20 140
  281.2484 82 573
  281.2507 61 426
  281.2531 41 286
  281.2554 61 426
  281.2578 51 356
  281.2602 51 356
  299.1972 20 140
  299.2143 20 140
  317.1984 20 140
  317.2009 20 140
  317.2034 51 356
  317.2059 71 496
  317.2084 51 356
  317.2109 20 140
  317.2135 31 217
  317.216 31 217
  317.2185 31 217
  317.221 20 140
  317.2235 20 140
  317.226 51 356
  478.2874 20 140
  504.2009 20 140
  778.4528 20 140
  778.4647 41 286
  778.4686 51 356
  778.4725 31 217
  778.4764 51 356
  778.4804 20 140
  778.4843 20 140
  778.4883 71 496
  778.4922 61 426
  778.4962 82 573
  778.5001 112 782
  778.504 82 573
  778.5079 143 999
  778.5119 92 643
  778.5158 92 643
  778.5198 61 426
  778.5237 102 713
  778.5276 51 356
  778.5316 51 356
  778.5355 71 496
  778.5434 31 217
  778.5473 41 286
  778.5513 51 356
  778.5591 20 140
  778.563 20 140
//