ACCESSION: MSBNK-RIKEN_IMS-LQA00029
RECORD_TITLE: PC(15:0/8,9-EpETE); 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$NAME: PC(15:0/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-6-8-10-12-14-16-17-18-20-22-24-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44(3,4)5)52-43(46)34-30-26-25-28-32-41-40(53-41)31-27-23-21-19-15-13-11-9-7-2/h9,11,15,19,23,25,27-28,39-41H,6-8,10,12-14,16-18,20-22,24,26,29-38H2,1-5H3/b11-9-,19-15-,27-23-,28-25-
CH$LINK: INCHIKEY UTMGIJTULGNMIK-YRDCTRIISA-N
CH$LINK: PUBCHEM CID:134771605

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$FOCUSED_ION: PRECURSOR_M/Z 840.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0031000910-ffc05cab4c19181c6a4b
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  127.0716 12 44
  127.078 12 44
  127.0795 12 44
  149.1266 12 44
  149.1369 12 44
  155.0626 12 44
  155.0643 12 44
  155.0713 12 44
  155.0766 12 44
  167.0646 24 88
  167.07 12 44
  167.0809 12 44
  168.034 12 44
  168.0376 12 44
  168.0504 12 44
  168.0595 12 44
  201.1613 12 44
  201.1633 12 44
  241.2043 12 44
  241.2065 48 176
  241.2087 36 132
  241.2108 77 282
  241.213 158 578
  241.2152 125 457
  241.2174 66 242
  241.2196 60 220
  241.2217 48 176
  241.2239 48 176
  241.2326 12 44
  255.1985 12 44
  255.203 12 44
  255.2053 12 44
  255.2075 12 44
  255.212 24 88
  255.2142 24 88
  255.2165 12 44
  255.2187 12 44
  255.2232 12 44
  255.2254 12 44
  255.2299 12 44
  255.2366 12 44
  255.2389 12 44
  273.1801 12 44
  273.2103 12 44
  273.2242 12 44
  273.2358 12 44
  299.1872 24 88
  299.1993 12 44
  299.2042 12 44
  299.2066 12 44
  299.209 24 88
  317.1862 12 44
  317.1962 12 44
  317.1987 36 132
  317.2012 12 44
  317.2037 84 307
  317.2062 60 220
  317.2087 76 278
  317.2112 48 176
  317.2137 66 242
  317.2162 36 132
  317.2187 12 44
  317.2212 36 132
  317.2237 24 88
  317.2262 12 44
  448.3667 12 44
  448.3726 12 44
  466.2778 24 88
  466.2838 12 44
  466.2899 24 88
  466.2929 24 88
  466.296 12 44
  466.299 12 44
  466.302 12 44
  542.2722 12 44
  542.2787 12 44
  542.282 12 44
  542.2853 12 44
  542.2918 12 44
  695.4392 12 44
  695.4429 12 44
  766.3816 12 44
  766.4553 24 88
  766.4592 12 44
  766.4631 12 44
  766.467 24 88
  766.4709 24 88
  766.4747 24 88
  766.4786 71 260
  766.4825 113 414
  766.4864 133 487
  766.4903 149 545
  766.4942 102 373
  766.498 208 761
  766.502 269 984
  766.5059 215 787
  766.5097 127 465
  766.5136 273 999
  766.5175 118 432
  766.5214 62 227
  766.5253 59 216
  766.5291 68 249
  766.533 62 227
  766.5369 36 132
  766.5408 48 176
  766.5447 12 44
  766.5485 36 132
  766.5524 12 44
  766.5679 12 44
  766.5718 12 44
  766.5796 12 44
  766.5835 12 44
  766.5873 12 44
  779.4752 12 44
  779.5026 12 44
  780.4857 12 44
  780.4975 12 44
  780.5014 12 44
  780.5053 12 44
  780.5093 12 44
  780.5132 12 44
  780.5249 12 44
  780.5289 12 44
  780.5328 12 44
  780.572 12 44
  781.4421 12 44
  781.4617 12 44
  781.4656 12 44
  781.4852 12 44
  781.5009 12 44
  822.4794 12 44
  822.5116 12 44
  840.4801 12 44
  840.4882 12 44
  840.4923 12 44
  840.5086 12 44
  840.5167 12 44
  840.5208 24 88
  840.5289 12 44
  840.533 12 44
  840.537 12 44
  840.5411 36 132
  840.5452 60 220
  840.5493 36 132
  840.5574 12 44
  840.5615 24 88
  840.5737 12 44
  840.5777 12 44
  840.5858 12 44
  840.5899 12 44
//