ACCESSION: MSBNK-RIKEN_IMS-LQA00114
RECORD_TITLE: PC(18:0/10-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$NAME: PC(18:0/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₈H₈₄NO₉P
CH$EXACT_MASS: 849.588367
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H84NO9P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-31-35-39-47(51)55-43-46(44-57-59(53,54)56-42-41-49(3,4)5)58-48(52)40-36-32-28-27-30-34-38-45(50)37-33-29-25-23-17-15-13-11-9-7-2/h9,11,15,17,25,28-30,32-34,37,45-46,50H,6-8,10,12-14,16,18-24,26-27,31,35-36,38-44H2,1-5H3/b11-9-,17-15-,29-25-,32-28-,34-30-,37-33+
CH$LINK: INCHIKEY YQBLCUZJZYEODE-ZEMDZMNLSA-N
CH$LINK: PUBCHEM CID:134782217

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$SPLASH: splash10-001i-0010000093-594b12bc97cda6cf7607
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  153.0882 41 122
  153.0934 20 59
  281.2193 20 59
  281.2216 20 59
  281.224 41 122
  281.2263 41 122
  281.2358 20 59
  281.2429 20 59
  281.2477 31 92
  283.2459 20 59
  283.2483 20 59
  283.2507 41 122
  283.2531 20 59
  283.2578 41 122
  283.2602 31 92
  283.2626 102 303
  283.265 61 181
  283.2697 102 303
  283.2744 31 92
  283.2768 20 59
  283.2792 41 122
  283.2816 20 59
  283.2839 20 59
  325.2059 31 92
  325.211 20 59
  325.2136 20 59
  343.2009 20 59
  343.214 20 59
  343.2166 31 92
  343.2192 41 122
  343.2218 20 59
  343.2244 41 122
  343.2271 41 122
  343.2296 20 59
  343.2323 20 59
  343.2349 41 122
  343.2427 20 59
  345.2297 20 59
  508.3421 31 92
  508.3484 20 59
  508.3676 20 59
  763.4996 20 59
  763.5035 41 122
  832.0013 21 62
  834.4777 21 62
  834.494 20 59
  834.5021 31 92
  834.5143 41 122
  834.5184 103 306
  834.5225 72 214
  834.5266 72 214
  834.5306 95 282
  834.5347 147 437
  834.5388 126 375
  834.5428 115 342
  834.5469 157 467
  834.551 221 657
  834.5551 221 657
  834.5591 306 910
  834.5632 336 999
  834.5673 295 877
  834.5714 294 874
  834.5754 212 630
  834.5795 253 752
  834.5836 242 720
  834.5877 264 785
  834.5918 232 690
  834.5958 211 627
  834.5999 148 440
  834.604 85 253
  834.6081 63 187
  834.6121 62 184
  834.6162 62 184
  834.6203 52 155
  834.6244 41 122
  834.6285 41 122
  835.399 20 59
  836.0109 11 33
  849.5526 31 92
  908.4738 20 59
  908.4994 31 92
  908.5079 20 59
  908.5206 41 122
  908.5249 41 122
  908.5291 61 181
  908.5334 92 274
  908.5377 20 59
  908.5419 61 181
  908.5461 41 122
  908.5504 71 211
  908.5546 71 211
  908.5589 31 92
  908.5632 41 122
  908.5674 71 211
  908.5717 61 181
  908.5759 51 152
  908.5801 31 92
  908.5844 20 59
  908.5887 31 92
  908.5929 31 92
  908.5972 20 59
  908.6014 41 122
  908.6057 20 59
  908.6099 20 59
  908.6142 31 92
  908.627 20 59
  908.6312 31 92
  908.644 20 59
  909.4863 20 59
  909.5033 31 92
  909.5076 31 92
  909.5161 31 92
  909.5246 31 92
  909.5289 31 92
  909.5331 51 152
  909.5374 31 92
  909.5416 20 59
  909.5458 20 59
  909.5501 61 181
  909.5544 31 92
  909.5586 51 152
  909.5629 61 181
  909.5671 20 59
  909.5714 31 92
  909.5756 20 59
  909.5884 31 92
  909.5969 31 92
  909.6182 31 92
//