ACCESSION: MSBNK-RIKEN_IMS-LQA00206
RECORD_TITLE: PE(16:1/8-HETE); 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$NAME: PE(16:1/8-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₉P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC(O)\C=C/C=C\C\C=C/CCCCC
CH$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/h12-15,20,22,24,26-27,30,38-39,43H,3-11,16-19,21,23,25,28-29,31-37,42H2,1-2H3,(H,46,47)/b14-12-,15-13-,22-20-,27-24-,30-26-
CH$LINK: INCHIKEY KANUTLMESOYWBP-JRMKNBGWSA-N
CH$LINK: PUBCHEM CID:134743020

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$SPLASH: splash10-0udi-0160000900-b96b444a40486d2cf694
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  140.0129 24 171
  155.0661 12 86
  155.0679 12 86
  155.0696 24 171
  155.0731 12 86
  155.0748 12 86
  196.0287 12 86
  196.0326 12 86
  196.0365 12 86
  227.1926 12 86
  227.1969 12 86
  253.1866 12 86
  253.1977 12 86
  253.1999 12 86
  253.2044 24 171
  253.2066 48 343
  253.2089 60 428
  253.2111 88 628
  253.2133 104 742
  253.2156 110 785
  253.2178 24 171
  253.22 93 664
  253.2223 60 428
  253.2245 12 86
  253.229 24 171
  253.2446 12 86
  279.2177 12 86
  279.2271 24 171
  279.2482 12 86
  301.2098 24 171
  301.2292 12 86
  319.2211 24 171
  319.2236 12 86
  319.2286 12 86
  319.2311 24 171
  516.2535 24 171
  516.2599 24 171
  516.2631 12 86
  516.2791 12 86
  516.2822 12 86
  516.2886 24 171
  752.4403 12 86
  752.4442 12 86
  752.4518 48 343
  752.4557 12 86
  752.4595 36 257
  752.4634 24 171
  752.4672 76 542
  752.4711 99 706
  752.4749 82 585
  752.4788 60 428
  752.4826 140 999
  752.4865 77 549
  752.4903 60 428
  752.4941 60 428
  752.498 60 428
  752.5018 48 343
  752.5057 12 86
  752.5095 60 428
  752.5134 60 428
  752.5288 12 86
  752.5442 12 86
//