ACCESSION: MSBNK-RIKEN_IMS-LQA00108
RECORD_TITLE: PC(17:0/9-HODE); 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$NAME: PC(17:0/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₈₂NO₉P
CH$EXACT_MASS: 787.572717
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-22-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44(3,4)5)53-43(47)35-31-27-23-25-29-33-40(45)32-28-24-21-13-11-9-7-2/h21,24,28,32,40-41,45H,6-20,22-23,25-27,29-31,33-39H2,1-5H3/b24-21-,32-28+
CH$LINK: INCHIKEY AFBYJAHNLYKEPA-CRWFHCLESA-N
CH$LINK: PUBCHEM CID:134717916

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$FOCUSED_ION: PRECURSOR_M/Z 846.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-00di-0040000910-8af6c4f45d95c7d5c9f8
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  171.1049 20 75
  266.1487 20 75
  269.2398 31 116
  269.2421 61 227
  269.2468 71 265
  269.2491 61 227
  269.2514 61 227
  269.2537 20 75
  269.256 41 153
  269.2583 51 190
  269.2607 31 116
  269.263 31 116
  277.2184 31 116
  277.2255 20 75
  277.2279 20 75
  277.2326 20 75
  281.2432 20 75
  295.2029 20 75
  295.2102 31 116
  295.215 51 190
  295.2174 31 116
  295.2199 61 227
  295.2223 102 380
  295.2247 82 306
  295.2271 112 417
  295.2296 82 306
  295.232 61 227
  295.2344 51 190
  295.2368 41 153
  295.2393 82 306
  295.2417 31 116
  306.25 20 75
  764.4736 21 78
  772.4882 21 78
  772.4921 20 75
  772.496 21 78
  772.5039 41 153
  772.5078 41 153
  772.5117 31 116
  772.5157 82 306
  772.5196 72 268
  772.5235 82 306
  772.5274 238 887
  772.5314 165 615
  772.5353 73 272
  772.5392 175 652
  772.5431 114 425
  772.5471 113 421
  772.551 155 578
  772.5549 268 999
  772.5588 197 734
  772.5627 134 500
  772.5667 164 611
  772.5706 133 496
  772.5745 195 727
  772.5784 112 417
  772.5823 82 306
  772.5862 71 265
  772.5902 31 116
  772.5941 51 190
  772.598 31 116
  772.6019 31 116
  772.6058 20 75
  785.5353 31 116
  785.5432 20 75
  785.5472 20 75
  785.5511 20 75
  785.559 20 75
  785.563 41 153
  785.5788 20 75
  785.5828 31 116
  846.5248 20 75
  846.533 20 75
  846.5371 31 116
  846.5453 20 75
  846.5494 20 75
  846.5535 20 75
  846.5577 20 75
  846.5659 20 75
  846.5699 41 153
  846.5782 20 75
  846.5823 61 227
  846.5864 41 153
  846.5905 31 116
  846.5946 31 116
  846.6028 51 190
  846.611 20 75
//