ACCESSION: MSBNK-RIKEN_IMS-LQA00117
RECORD_TITLE: PC(18:0/17-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$NAME: PC(18:0/17-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₈H₈₄NO₉P
CH$EXACT_MASS: 849.588367
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C=C\C(O)C\C=C/CC
CH$IUPAC: InChI=1S/C48H84NO9P/c1-6-8-10-11-12-13-14-15-16-19-22-25-28-31-35-39-47(51)55-43-46(44-57-59(53,54)56-42-41-49(3,4)5)58-48(52)40-36-32-29-26-23-20-17-18-21-24-27-30-34-38-45(50)37-33-9-7-2/h9,18,20-21,23,27,29-30,32-34,38,45-46,50H,6-8,10-17,19,22,24-26,28,31,35-37,39-44H2,1-5H3/b21-18-,23-20-,30-27-,32-29-,33-9-,38-34-
CH$LINK: INCHIKEY SKVKYYZSUDDRPE-QLVYEJMGSA-N
CH$LINK: PUBCHEM CID:134767000

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$FOCUSED_ION: PRECURSOR_M/Z 908.6022228
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0010000094-dd8987dc0c6fea950411
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  241.0054 20 109
  245.1543 20 109
  281.2241 20 109
  281.2312 20 109
  281.243 20 109
  283.2508 20 109
  283.2555 31 168
  283.2579 20 109
  283.2603 51 277
  283.265 31 168
  283.2674 41 223
  325.2008 31 168
  343.2166 20 109
  343.2191 20 109
  343.2218 31 168
  343.2244 31 168
  343.227 20 109
  343.2296 20 109
  343.2322 41 223
  343.2375 31 168
  508.3448 20 109
  763.4907 20 109
  834.4967 20 109
  834.5049 20 109
  834.509 20 109
  834.513 20 109
  834.5212 61 331
  834.5253 41 223
  834.5294 51 277
  834.5334 92 500
  834.5375 112 608
  834.5416 92 500
  834.5457 61 331
  834.5497 102 554
  834.5538 122 662
  834.5579 71 385
  834.562 82 445
  834.566 133 722
  834.5701 133 722
  834.5742 143 776
  834.5782 184 999
  834.5823 61 331
  834.5864 61 331
  834.5905 102 554
  834.5945 31 168
  834.5986 122 662
  834.6027 71 385
  834.6068 51 277
  834.6108 41 223
  834.6149 31 168
  834.619 31 168
  834.6353 41 223
  834.6435 31 168
  835.569 20 109
  908.4553 20 109
  908.4808 20 109
  908.4936 20 109
  908.5063 31 168
  908.5106 51 277
  908.5149 20 109
  908.5191 61 331
  908.5276 82 445
  908.5319 41 223
  908.5361 51 277
  908.5404 20 109
  908.5446 82 445
  908.5489 41 223
  908.5532 61 331
  908.5574 41 223
  908.5616 41 223
  908.5659 31 168
  908.5744 61 331
  908.5787 51 277
  908.5829 20 109
  908.5872 20 109
  908.5914 20 109
  908.5957 41 223
  908.6127 41 223
  908.6254 31 168
  908.6382 20 109
  908.6425 20 109
  908.6467 20 109
//