ACCESSION: MSBNK-RIKEN_IMS-LQA00027
RECORD_TITLE: PC(15:0/17,18-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$NAME: PC(15:0/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-6-8-9-10-11-12-13-18-21-24-27-30-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44(3,4)5)52-43(46)34-31-28-25-22-19-16-14-15-17-20-23-26-29-32-41-40(7-2)53-41/h14,16-17,20,22,25-26,29,39-41H,6-13,15,18-19,21,23-24,27-28,30-38H2,1-5H3/b16-14-,20-17-,25-22-,29-26-
CH$LINK: INCHIKEY HMKAPOWZDANGAT-IFBRIQIPSA-N
CH$LINK: PUBCHEM CID:134735751

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$FOCUSED_ION: PRECURSOR_M/Z 840.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0032000910-02552e254bae1b2d1c67
PK$NUM_PEAK: 271
PK$PEAK: m/z int. rel.int.
  135.1199 2 17
  152.9946 2 17
  161.1352 2 17
  161.1388 2 17
  168.0387 2 17
  168.0405 2 17
  168.0424 6 51
  168.046 2 17
  168.0515 2 17
  201.1566 3 25
  201.1626 3 25
  201.1646 2 17
  215.1623 2 17
  215.1726 2 17
  215.1747 7 59
  215.1767 4 34
  215.1788 5 42
  215.1809 6 51
  215.183 8 68
  215.185 2 17
  215.1892 2 17
  224.0567 3 25
  224.0588 4 34
  224.0651 2 17
  224.0672 2 17
  224.0694 8 68
  224.0715 3 25
  224.0736 4 34
  241.1924 2 17
  241.1968 2 17
  241.199 3 25
  241.2012 7 59
  241.2033 14 119
  241.2055 20 169
  241.2077 29 246
  241.2099 24 203
  241.2121 41 347
  241.2143 49 415
  241.2165 41 347
  241.2187 42 356
  241.2209 34 288
  241.2231 28 237
  241.2253 30 254
  241.2274 22 186
  241.2296 11 93
  241.2318 9 76
  241.2362 5 42
  241.2384 6 51
  241.2406 3 25
  241.2472 2 17
  242.2146 3 25
  245.155 2 17
  247.1784 2 17
  255.1973 4 34
  255.1995 6 51
  255.2018 2 17
  255.204 5 42
  255.2063 13 110
  255.2085 10 85
  255.2108 7 59
  255.213 5 42
  255.2153 4 34
  255.2175 8 68
  255.2198 4 34
  255.2221 2 17
  255.2243 3 25
  255.2266 3 25
  255.2288 2 17
  255.2311 2 17
  255.2333 2 17
  255.2356 2 17
  255.2401 2 17
  259.1548 3 25
  259.157 3 25
  259.1593 3 25
  259.1616 3 25
  259.1638 4 34
  259.1661 8 68
  259.1684 5 42
  259.1707 14 119
  259.1729 6 51
  259.1752 9 76
  259.1797 2 17
  261.1825 3 25
  273.2096 3 25
  273.2166 4 34
  273.2189 4 34
  273.2212 3 25
  273.2235 2 17
  273.2259 3 25
  273.2282 4 34
  273.2305 2 17
  281.2439 3 25
  281.2486 2 17
  282.2457 2 17
  283.2564 2 17
  283.2706 4 34
  299.1852 2 17
  299.1901 5 42
  299.1925 3 25
  299.1949 12 102
  299.1974 14 119
  299.1998 8 68
  299.2023 6 51
  299.2047 5 42
  299.2072 9 76
  299.2096 10 85
  299.212 3 25
  299.2145 4 34
  299.2169 2 17
  299.2194 3 25
  317.186 3 25
  317.1885 6 51
  317.191 4 34
  317.1935 15 127
  317.196 14 119
  317.1985 18 152
  317.201 22 186
  317.2036 47 398
  317.2061 35 296
  317.2086 39 330
  317.2111 41 347
  317.2136 32 271
  317.2161 38 322
  317.2186 36 305
  317.2212 32 271
  317.2237 13 110
  317.2262 20 169
  317.2287 7 59
  317.2312 3 25
  317.2337 5 42
  317.2362 3 25
  317.2387 2 17
  317.2413 2 17
  317.2438 4 34
  318.2121 2 17
  351.226 2 17
  377.2234 2 17
  448.2706 3 25
  448.2825 3 25
  448.2885 3 25
  448.2975 2 17
  448.3004 3 25
  453.2163 2 17
  466.2672 5 42
  466.2703 2 17
  466.2733 5 42
  466.2764 7 59
  466.2794 11 93
  466.2825 5 42
  466.2855 5 42
  466.2886 16 135
  466.2916 8 68
  466.2947 7 59
  466.2977 11 93
  466.3008 9 76
  466.3038 9 76
  466.3069 9 76
  466.3099 6 51
  466.313 6 51
  466.316 2 17
  466.3191 3 25
  466.3251 2 17
  466.3282 5 42
  542.2786 2 17
  542.2885 3 25
  550.918 2 17
  690.818 2 17
  755.4482 2 17
  755.5219 2 17
  758.756 2 17
  764.0392 2 17
  765.2371 2 17
  766.428 2 17
  766.4319 3 25
  766.4358 6 51
  766.4397 3 25
  766.4436 8 68
  766.4475 8 68
  766.4514 16 135
  766.4553 31 262
  766.4592 20 169
  766.4631 31 262
  766.467 24 203
  766.4709 42 356
  766.4749 61 516
  766.4788 72 610
  766.4827 72 610
  766.4866 75 635
  766.4905 104 880
  766.4944 91 770
  766.4983 107 906
  766.5022 108 914
  766.5061 118 999
  766.51 98 830
  766.5139 109 923
  766.5178 88 745
  766.5217 86 728
  766.5256 94 796
  766.5295 81 686
  766.5334 61 516
  766.5374 64 542
  766.5413 38 322
  766.5452 38 322
  766.5491 31 262
  766.553 27 229
  766.5569 10 85
  766.5608 11 93
  766.5647 5 42
  766.5686 5 42
  766.5725 5 42
  766.5764 2 17
  766.5803 2 17
  766.5842 4 34
  766.5881 2 17
  766.6038 2 17
  767.4752 2 17
  767.4908 4 34
  767.4947 3 25
  767.5065 2 17
  767.5104 2 17
  767.5143 2 17
  767.5182 3 25
  767.5377 2 17
  767.5573 2 17
  780.4325 2 17
  780.5271 2 17
  781.442 3 25
  781.4498 3 25
  781.4577 2 17
  781.4893 2 17
  822.446 2 17
  822.531 2 17
  840.4285 2 17
  840.453 2 17
  840.4612 3 25
  840.4694 4 34
  840.4734 6 51
  840.4775 3 25
  840.4816 3 25
  840.4857 6 51
  840.4898 5 42
  840.4939 5 42
  840.498 5 42
  840.5021 6 51
  840.5062 6 51
  840.5103 10 85
  840.5143 10 85
  840.5184 6 51
  840.5225 16 135
  840.5266 10 85
  840.5307 10 85
  840.5348 12 102
  840.5389 8 68
  840.543 7 59
  840.5471 12 102
  840.5511 11 93
  840.5552 9 76
  840.5593 17 144
  840.5634 11 93
  840.5675 8 68
  840.5716 7 59
  840.5757 10 85
  840.5798 2 17
  840.5839 8 68
  840.588 7 59
  840.592 5 42
  840.5961 6 51
  840.6044 3 25
  841.5455 2 17
  1092.582 2 17
//