ACCESSION: MSBNK-RIKEN_IMS-LQA00048
RECORD_TITLE: PC(16:0/8,9-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$NAME: PC(16:0/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₉P
CH$EXACT_MASS: 795.541417
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H78NO9P/c1-6-8-10-12-14-16-17-18-19-21-23-25-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-26-29-33-42-41(54-42)32-28-24-22-20-15-13-11-9-7-2/h9,11,15,20,24,26,28-29,40-42H,6-8,10,12-14,16-19,21-23,25,27,30-39H2,1-5H3/b11-9-,20-15-,28-24-,29-26-
CH$LINK: INCHIKEY PIFNFLWLCQXLPY-RRTZXUPHSA-N
CH$LINK: PUBCHEM CID:134758059

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$FOCUSED_ION: PRECURSOR_M/Z 854.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0031000910-c38cdd3f98021303b3ee
PK$NUM_PEAK: 195
PK$PEAK: m/z int. rel.int.
  123.073 20 30
  123.0793 20 30
  123.0808 31 46
  149.137 31 46
  155.0636 20 30
  155.0671 20 30
  155.0689 20 30
  155.0706 20 30
  155.0741 31 46
  155.0812 31 46
  167.0663 41 61
  167.0717 51 76
  168.0452 20 30
  190.1364 20 30
  219.1808 20 30
  224.0623 20 30
  224.0644 20 30
  224.0686 20 30
  224.0729 20 30
  254.4421 21 31
  255.2012 41 61
  255.2034 41 61
  255.2057 21 31
  255.2102 52 77
  255.2124 155 231
  255.2147 93 138
  255.2169 155 231
  255.2192 72 107
  255.2215 83 124
  255.2237 167 249
  255.226 165 246
  255.2282 302 450
  255.2305 217 323
  255.2327 290 432
  255.235 155 231
  255.2372 237 353
  255.2395 289 430
  255.2417 174 259
  255.244 102 152
  255.2462 62 92
  255.2485 62 92
  255.2508 51 76
  255.253 20 30
  255.2553 20 30
  273.2137 20 30
  273.2346 31 46
  281.2339 20 30
  281.2362 20 30
  281.2386 20 30
  281.2433 41 61
  281.2457 20 30
  281.2481 31 46
  281.2505 51 76
  282.2546 20 30
  289.2069 20 30
  299.1847 41 61
  299.1945 41 61
  299.1969 31 46
  299.1994 20 30
  299.2067 20 30
  299.2091 31 46
  299.2116 20 30
  299.2165 20 30
  299.2189 20 30
  317.178 21 31
  317.1831 41 61
  317.1881 31 46
  317.1931 72 107
  317.1956 93 138
  317.1982 41 61
  317.2007 124 185
  317.2032 124 185
  317.2057 195 290
  317.2082 174 259
  317.2107 154 229
  317.2132 174 259
  317.2157 164 244
  317.2183 144 214
  317.2208 102 152
  317.2233 82 122
  317.2258 133 198
  317.2283 71 106
  317.2308 71 106
  317.2333 41 61
  317.2358 41 61
  317.2409 20 30
  317.2434 20 30
  462.2848 20 30
  462.2969 31 46
  480.2827 31 46
  480.292 31 46
  480.295 41 61
  480.2981 71 106
  480.3012 51 76
  480.3043 20 30
  480.3074 41 61
  480.3105 61 91
  480.3136 41 61
  480.3167 51 76
  480.3198 51 76
  480.3229 41 61
  480.326 61 91
  480.3291 20 30
  480.3322 51 76
  480.3352 20 30
  480.3383 41 61
  524.2678 20 30
  780.4343 42 63
  780.4462 31 46
  780.454 20 30
  780.458 41 61
  780.4619 73 109
  780.4659 63 94
  780.4698 98 146
  780.4738 152 226
  780.4777 131 195
  780.4816 129 192
  780.4856 132 197
  780.4895 285 424
  780.4935 153 228
  780.4974 239 356
  780.5013 429 639
  780.5053 636 947
  780.5092 550 819
  780.5132 431 642
  780.5171 576 858
  780.5211 639 951
  780.525 572 852
  780.5289 540 804
  780.5329 671 999
  780.5368 508 756
  780.5408 506 753
  780.5447 527 785
  780.5486 471 701
  780.5526 429 639
  780.5565 318 473
  780.5605 351 523
  780.5644 110 164
  780.5684 99 147
  780.5723 55 82
  780.5762 53 79
  780.5802 33 49
  780.5841 65 97
  780.5881 44 66
  780.592 41 61
  780.5959 20 30
  780.5999 31 46
  780.6038 20 30
  780.6078 23 34
  781.5424 31 46
  795.4927 20 30
  807.5244 20 30
  807.5324 41 61
  807.5404 31 46
  807.5444 20 30
  807.5484 41 61
  807.5565 31 46
  807.5925 31 46
  854.3626 20 30
  854.4863 20 30
  854.5029 31 46
  854.5234 20 30
  854.5276 92 137
  854.5317 31 46
  854.5358 31 46
  854.54 31 46
  854.5441 61 91
  854.5523 51 76
  854.5565 92 137
  854.5606 31 46
  854.5647 31 46
  854.5688 82 122
  854.5729 61 91
  854.5771 31 46
  854.5812 20 30
  854.5853 61 91
  854.5895 61 91
  854.5936 41 61
  854.5977 31 46
  854.6018 51 76
  854.606 41 61
  854.6101 20 30
  854.6348 20 30
  855.4683 20 30
  855.4724 31 46
  855.4889 20 30
  855.493 20 30
  855.5013 20 30
  855.5054 61 91
  855.5095 20 30
  855.5137 20 30
  855.5219 20 30
  855.5302 31 46
  855.5466 31 46
  855.5508 20 30
//