ACCESSION: MSBNK-RIKEN_IMS-LQA00084
RECORD_TITLE: PC(16:1/17,18-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$NAME: PC(16:1/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₉P
CH$EXACT_MASS: 793.525767
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-9-10-11-12-13-15-19-22-25-28-31-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-32-29-26-23-20-17-14-16-18-21-24-27-30-33-42-41(7-2)54-42/h12-14,17-18,21,23,26-27,30,40-42H,6-11,15-16,19-20,22,24-25,28-29,31-39H2,1-5H3/b13-12-,17-14-,21-18-,26-23-,30-27-
CH$LINK: INCHIKEY VZYWHRUIDAHJQQ-PJDCISEQSA-N
CH$LINK: PUBCHEM CID:134775007

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$SPLASH: splash10-0fb9-0051000900-acb4f4fcceb66c913e9f
PK$NUM_PEAK: 265
PK$PEAK: m/z int. rel.int.
  161.1332 14 28
  161.1386 7 14
  168.0367 7 14
  168.0404 17 34
  168.0422 10 20
  168.044 10 20
  168.0459 7 14
  168.0477 7 14
  168.0495 10 20
  201.1664 7 14
  215.1703 7 14
  215.1745 10 20
  215.1765 10 20
  215.1786 14 28
  215.1827 10 20
  215.1848 10 20
  215.1869 7 14
  224.0565 7 14
  224.0649 17 34
  224.067 10 20
  224.0691 7 14
  224.0712 7 14
  224.0755 7 14
  224.0776 7 14
  224.0839 7 14
  252.4366 7 14
  252.4411 7 14
  252.468 7 14
  252.7214 7 14
  252.8784 7 14
  253.159 7 14
  253.1927 21 42
  253.1949 14 28
  253.1971 55 110
  253.1994 45 90
  253.2016 80 160
  253.2039 153 305
  253.2061 216 431
  253.2084 301 600
  253.2106 319 636
  253.2129 361 720
  253.2151 432 861
  253.2174 457 911
  253.2196 468 933
  253.2218 429 855
  253.2241 320 638
  253.2263 186 371
  253.2286 116 231
  253.2308 88 175
  253.2331 81 162
  253.2353 45 90
  253.2376 25 50
  253.2398 14 28
  253.2421 14 28
  253.2443 7 14
  253.2465 7 14
  254.2107 7 14
  254.213 7 14
  254.2175 7 14
  254.222 10 20
  255.1948 7 14
  255.197 7 14
  255.2038 14 28
  255.206 14 28
  255.2083 7 14
  255.2106 17 34
  255.2128 24 48
  255.2151 17 34
  255.2173 17 34
  255.2196 10 20
  255.2241 7 14
  255.2286 7 14
  259.1545 14 28
  259.1568 7 14
  259.1659 17 34
  259.1681 10 20
  259.1704 20 40
  259.1749 14 28
  259.1772 7 14
  259.1795 7 14
  259.1818 7 14
  273.207 7 14
  273.2186 14 28
  273.221 20 40
  273.2233 20 40
  273.2256 17 34
  273.228 17 34
  273.2303 10 20
  273.2326 10 20
  281.2318 7 14
  299.1849 7 14
  299.1898 10 20
  299.1923 14 28
  299.1947 17 34
  299.1971 20 40
  299.1996 24 48
  299.202 27 54
  299.2044 20 40
  299.2069 14 28
  299.2093 14 28
  299.2118 24 48
  299.2166 7 14
  299.224 7 14
  299.2557 7 14
  317.1807 7 14
  317.1882 7 14
  317.1907 14 28
  317.1932 17 34
  317.1957 31 62
  317.1983 31 62
  317.2008 75 150
  317.2033 54 108
  317.2058 78 156
  317.2083 109 217
  317.2108 109 217
  317.2133 119 237
  317.2159 109 217
  317.2184 95 189
  317.2209 71 142
  317.2234 41 82
  317.2259 34 68
  317.2284 24 48
  317.2309 20 40
  317.2335 14 28
  317.2385 7 14
  317.241 7 14
  460.269 7 14
  460.2721 7 14
  460.2751 7 14
  460.2781 10 20
  460.2812 17 34
  460.2872 7 14
  460.2902 7 14
  463.6018 7 14
  478.2588 10 20
  478.2711 7 14
  478.2742 7 14
  478.2773 17 34
  478.2804 14 28
  478.2835 27 54
  478.2866 10 20
  478.2897 20 40
  478.2928 17 34
  478.2958 10 20
  478.2989 7 14
  478.302 20 40
  478.3051 17 34
  478.3082 14 28
  478.3112 7 14
  478.3144 7 14
  478.3267 7 14
  524.225 7 14
  524.2605 10 20
  524.2896 7 14
  524.2928 10 20
  524.296 7 14
  524.3187 7 14
  542.2552 7 14
  542.2651 14 28
  542.2684 10 20
  542.2717 27 54
  542.275 14 28
  542.2783 20 40
  542.2815 10 20
  542.2848 24 48
  542.2881 27 54
  542.2914 17 34
  542.2947 14 28
  542.2979 20 40
  542.3012 7 14
  542.3045 10 20
  542.3078 14 28
  542.3144 10 20
  542.3177 10 20
  765.4864 7 14
  776.0511 7 14
  778.3483 7 14
  778.4191 10 20
  778.427 7 14
  778.431 14 28
  778.4349 17 34
  778.4388 7 14
  778.4427 69 138
  778.4467 27 54
  778.4506 72 144
  778.4546 119 237
  778.4585 91 181
  778.4625 87 173
  778.4664 119 237
  778.4703 131 261
  778.4742 175 349
  778.4782 222 443
  778.4821 275 548
  778.4861 315 628
  778.49 345 688
  778.494 421 839
  778.4979 378 754
  778.5018 385 768
  778.5057 500 997
  778.5097 501 999
  778.5136 436 869
  778.5176 483 963
  778.5215 370 738
  778.5255 359 716
  778.5294 306 610
  778.5333 251 500
  778.5372 245 489
  778.5412 201 401
  778.5451 148 295
  778.5491 112 223
  778.553 47 94
  778.5569 48 96
  778.5609 53 106
  778.5648 29 58
  778.5687 18 36
  778.5727 15 30
  778.5766 18 36
  778.5923 7 14
  779.4785 7 14
  779.4863 10 20
  779.4982 7 14
  779.5021 17 34
  779.506 7 14
  779.51 14 28
  779.5139 14 28
  779.5179 14 28
  779.5218 7 14
  779.5258 10 20
  779.5297 14 28
  779.5375 7 14
  779.5612 7 14
  793.4382 7 14
  793.4621 10 20
  793.4661 14 28
  793.47 10 20
  793.482 7 14
  852.4762 10 20
  852.4844 14 28
  852.4927 7 14
  852.4968 7 14
  852.5009 14 28
  852.505 20 40
  852.5092 14 28
  852.5132 27 54
  852.5174 17 34
  852.5215 24 48
  852.5256 58 116
  852.5297 31 62
  852.5339 14 28
  852.538 24 48
  852.5421 20 40
  852.5462 31 62
  852.5504 34 68
  852.5544 41 82
  852.5586 17 34
  852.5627 17 34
  852.5668 34 68
  852.5709 37 74
  852.5751 7 14
  852.5792 20 40
  852.5833 20 40
  852.5874 20 40
  852.5956 14 28
  852.5998 10 20
  852.6039 7 14
//