ACCESSION: MSBNK-RIKEN_IMS-LQA00014
RECORD_TITLE: PC(14:0/20-HDoHE); 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$NAME: PC(14:0/20-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₉P
CH$EXACT_MASS: 793.525767
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-9-10-11-12-19-23-26-29-32-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-33-30-27-24-21-18-16-14-13-15-17-20-22-25-28-31-34-41(46)7-2/h13-14,17-18,20-21,25,27-28,30-31,34,41-42,46H,6-12,15-16,19,22-24,26,29,32-33,35-40H2,1-5H3/b14-13-,20-17-,21-18-,28-25-,30-27-,34-31+
CH$LINK: INCHIKEY HZPZXWQVYTWQKM-NDDSZEFQSA-N
CH$LINK: PUBCHEM CID:134737173

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$FOCUSED_ION: PRECURSOR_M/Z 852.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-004i-0021000910-4e22f1bed6566c6cd3a3
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  133.1028 10 98
  227.1884 10 98
  227.1905 10 98
  227.1926 20 196
  227.1947 20 196
  227.1969 20 196
  227.199 10 98
  227.2011 31 304
  227.2033 36 353
  227.2054 25 245
  227.2075 41 402
  227.2096 20 196
  227.2139 10 98
  241.1939 10 98
  241.1961 10 98
  241.1983 10 98
  241.2004 10 98
  241.2026 10 98
  271.2115 10 98
  281.229 10 98
  281.2338 10 98
  285.192 10 98
  299.2334 15 147
  317.203 10 98
  325.209 10 98
  325.214 10 98
  325.2242 15 147
  343.2119 10 98
  343.2171 36 353
  343.2224 20 196
  343.225 25 245
  343.2276 20 196
  343.2302 25 245
  343.2328 25 245
  343.2354 31 304
  343.238 15 147
  353.8482 10 98
  452.2584 10 98
  452.2734 15 147
  452.2764 10 98
  452.2824 15 147
  452.2914 10 98
  707.4462 10 98
  707.4575 10 98
  778.452 15 147
  778.4559 15 147
  778.4638 31 304
  778.4677 20 196
  778.4717 51 500
  778.4756 20 196
  778.4795 61 597
  778.4835 25 245
  778.4874 51 500
  778.4913 61 597
  778.4953 61 597
  778.4992 82 803
  778.5031 102 999
  778.5071 97 950
  778.511 92 901
  778.515 87 852
  778.5189 102 999
  778.5228 87 852
  778.5267 66 646
  778.5307 46 451
  778.5347 46 451
  778.5386 56 548
  778.5425 15 147
  778.5464 31 304
  778.5504 31 304
  778.5543 20 196
  778.5583 10 98
  778.5622 10 98
  778.5662 10 98
  779.4798 10 98
  852.486 10 98
  852.4902 10 98
  852.5107 15 147
  852.5149 10 98
  852.5231 31 304
  852.5272 10 98
  852.5314 10 98
  852.5355 15 147
  852.5396 15 147
  852.5437 20 196
  852.5479 15 147
  852.5519 20 196
  852.5561 10 98
  852.5643 10 98
  852.5684 10 98
  852.5726 10 98
  852.5767 20 196
//