ACCESSION: MSBNK-RIKEN_IMS-LQA00180
RECORD_TITLE: PE(16:0/18-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$NAME: PE(16:0/18-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₉P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C41H72NO9P/c1-3-5-6-7-8-9-10-13-17-20-23-26-29-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-30-27-24-21-18-15-12-11-14-16-19-22-25-28-31-38(43)4-2/h12,14-16,21-22,24-25,28,31,38-39,43H,3-11,13,17-20,23,26-27,29-30,32-37,42H2,1-2H3,(H,46,47)/b15-12-,16-14-,24-21-,25-22-,31-28+
CH$LINK: INCHIKEY OMEUTTDWWNWQJY-QFOLXDNCSA-N
CH$LINK: PUBCHEM CID:134755640

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$SPLASH: splash10-0udi-0063000900-cb52cf88ba5277c5c0ff
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  140.0019 6 64
  140.0069 6 64
  140.0086 6 64
  196.0333 6 64
  196.0372 6 64
  196.0392 6 64
  196.0412 6 64
  196.0451 6 64
  215.1715 6 64
  215.1736 6 64
  215.1797 6 64
  215.1818 12 128
  215.1859 6 64
  255.1998 6 64
  255.2021 6 64
  255.2043 6 64
  255.2066 6 64
  255.2088 30 319
  255.211 30 319
  255.2133 18 191
  255.2155 12 128
  255.2178 12 128
  255.22 12 128
  255.2222 6 64
  255.2245 30 319
  255.2267 42 446
  255.229 45 478
  255.2312 43 457
  255.2334 37 393
  255.2357 33 351
  255.2379 33 351
  255.2402 18 191
  255.2424 12 128
  255.2469 12 128
  255.2491 18 191
  259.1629 6 64
  259.1652 6 64
  259.1697 6 64
  259.172 30 319
  259.1742 6 64
  273.1676 6 64
  273.214 6 64
  273.2209 6 64
  273.2233 6 64
  273.2256 6 64
  273.2302 6 64
  273.2349 6 64
  299.179 6 64
  299.1863 12 128
  299.1912 12 128
  299.1936 12 128
  299.196 18 191
  299.1985 24 255
  299.2009 24 255
  299.2033 12 128
  299.2057 18 191
  299.2082 6 64
  299.2106 12 128
  299.213 18 191
  299.23 6 64
  316.197 6 64
  316.202 6 64
  317.1929 6 64
  317.1954 12 128
  317.1979 30 319
  317.2004 24 255
  317.2029 18 191
  317.2054 12 128
  317.2079 24 255
  317.2104 50 531
  317.2129 53 563
  317.2154 36 383
  317.2179 30 319
  317.2204 30 319
  317.2229 24 255
  317.2254 6 64
  317.2279 12 128
  317.2304 12 128
  317.2328 6 64
  317.2354 6 64
  317.2404 6 64
  317.2429 6 64
  434.2594 6 64
  434.2711 6 64
  452.2621 6 64
  452.265 6 64
  452.271 12 128
  452.274 12 128
  452.283 12 128
  452.2889 6 64
  452.2979 6 64
  452.3008 6 64
  452.3038 6 64
  472.2748 6 64
  472.2779 6 64
  472.284 6 64
  678.4786 6 64
  678.4822 6 64
  708.3777 6 64
  708.4375 6 64
  752.4411 6 64
  752.4449 6 64
  752.4488 12 128
  752.4526 12 128
  752.4603 12 128
  752.4642 45 478
  752.468 52 553
  752.4719 59 627
  752.4757 80 850
  752.4796 69 733
  752.4834 67 712
  752.4872 85 903
  752.4911 49 521
  752.4949 94 999
  752.4988 81 861
  752.5027 71 755
  752.5065 62 659
  752.5104 39 414
  752.5142 40 425
  752.5181 53 563
  752.5219 18 191
  752.5258 6 64
  752.5296 6 64
  752.5334 18 191
  752.5373 12 128
  752.5411 12 128
  752.545 6 64
  752.5604 6 64
  752.645 6 64
  752.6796 6 64
//