ACCESSION: MSBNK-RIKEN_IMS-LQA00155
RECORD_TITLE: PC(18:1e/8,9-EpETE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PC(18:1e/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₈P
CH$EXACT_MASS: 808.137
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-26-30-34-39-51-41-43(42-53-56(49,50)52-40-38-47(3,4)5)54-46(48)37-33-29-28-32-36-45-44(55-45)35-31-27-25-23-15-13-11-9-7-2/h9,11,15,23,27-28,31-32,34,39,43-45H,6-8,10,12-14,16-22,24-26,29-30,33,35-38,40-42H2,1-5H3/b11-9-,23-15-,31-27-,32-28-,39-34-
CH$LINK: INCHIKEY RGSCEUQDUHPAFU-MZUQPJRQSA-N
CH$LINK: PUBCHEM CID:134763687

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$FOCUSED_ION: PRECURSOR_M/Z 866.5916581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0001100900-2235d3ca10e85eb69cf9
PK$NUM_PEAK: 275
PK$PEAK: m/z int. rel.int.
  78.96112 20 11
  121.1024 20 11
  121.1039 20 11
  123.0761 20 11
  123.0808 20 11
  123.0824 51 29
  123.0839 31 17
  123.0855 20 11
  127.073 41 23
  127.0762 31 17
  127.0778 61 34
  149.13 20 11
  149.1317 31 17
  149.1335 41 23
  149.1352 20 11
  149.1369 20 11
  149.1386 31 17
  149.1404 20 11
  149.1438 20 11
  155.067 20 11
  155.0688 20 11
  155.0706 51 29
  155.0723 61 34
  155.0741 41 23
  155.0758 20 11
  155.0776 20 11
  155.0829 20 11
  161.1271 20 11
  161.1289 20 11
  161.1343 31 17
  163.1537 20 11
  167.0644 20 11
  167.0662 71 40
  167.068 31 17
  167.0698 82 46
  167.0717 20 11
  167.0735 41 23
  167.0771 20 11
  167.0808 20 11
  168.047 20 11
  168.0781 20 11
  168.0817 20 11
  177.1196 20 11
  177.1328 20 11
  177.1384 20 11
  190.1403 20 11
  201.1657 20 11
  201.1697 20 11
  201.1717 20 11
  219.1724 20 11
  219.1765 20 11
  219.1828 20 11
  255.1966 31 17
  255.2033 51 29
  255.2056 41 23
  255.2078 92 52
  255.2101 71 40
  255.2123 61 34
  255.2146 51 29
  255.2168 51 29
  255.2191 61 34
  255.2214 51 29
  255.2259 20 11
  255.2281 20 11
  255.2326 20 11
  255.2371 41 23
  273.2159 31 17
  273.2182 51 29
  273.2206 20 11
  273.2252 31 17
  273.2322 20 11
  273.2369 20 11
  273.2439 20 11
  289.2092 20 11
  299.1846 20 11
  299.1895 20 11
  299.1919 41 23
  299.1944 31 17
  299.1968 61 34
  299.1992 122 69
  299.2017 71 40
  299.2041 71 40
  299.2066 61 34
  299.209 61 34
  299.2115 92 52
  299.2139 31 17
  299.2163 20 11
  299.2188 31 17
  299.2212 20 11
  301.2162 31 17
  305.2628 21 12
  314.6425 21 12
  316.2112 21 12
  316.2238 21 12
  316.7584 21 12
  317.1804 21 12
  317.183 11 6
  317.1855 20 11
  317.188 42 24
  317.1905 42 24
  317.193 52 29
  317.1955 199 112
  317.198 220 124
  317.2005 317 179
  317.2031 352 198
  317.2056 254 143
  317.2081 532 300
  317.2106 446 251
  317.2131 565 318
  317.2156 468 264
  317.2181 317 179
  317.2206 319 180
  317.2231 297 167
  317.2257 255 144
  317.2282 95 53
  317.2307 64 36
  317.2332 64 36
  317.2357 53 30
  317.2382 64 36
  317.2408 32 18
  317.2458 11 6
  317.4669 11 6
  318.3299 11 6
  403.2386 20 11
  403.2443 20 11
  403.2471 20 11
  403.2585 31 17
  403.2641 31 17
  403.2669 41 23
  403.2698 20 11
  474.3085 20 11
  474.3116 20 11
  474.3239 41 23
  474.327 71 40
  474.33 153 86
  474.3331 82 46
  474.3362 51 29
  474.3393 31 17
  474.3423 102 57
  474.3454 112 63
  474.3485 41 23
  474.3515 61 34
  474.3546 41 23
  474.3577 31 17
  474.3607 20 11
  475.3231 20 11
  476.3758 21 12
  490.8035 21 12
  490.8066 21 12
  492.3082 31 17
  492.3145 41 23
  492.3176 31 17
  492.3207 83 47
  492.3239 145 82
  492.327 126 71
  492.3301 135 76
  492.3332 115 65
  492.3364 137 77
  492.3395 126 71
  492.3426 272 153
  492.3458 231 130
  492.3489 262 148
  492.352 284 160
  492.3551 314 177
  492.3583 262 148
  492.3614 221 124
  492.3645 177 100
  492.3677 94 53
  492.3708 105 59
  492.3739 94 53
  492.3771 72 41
  492.3802 31 17
  492.3833 31 17
  492.6996 11 6
  519.9764 11 6
  721.4839 20 11
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  792.4947 22 12
  792.4987 56 32
  792.5026 56 32
  792.5066 78 44
  792.5106 78 44
  792.5145 111 63
  792.5185 218 123
  792.5225 446 251
  792.5264 711 400
  792.5304 631 355
  792.5344 662 373
  792.5383 923 520
  792.5424 965 543
  792.5463 1367 770
  792.5503 1278 720
  792.5543 1399 788
  792.5582 1541 868
  792.5622 1533 863
  792.5662 1707 961
  792.5701 1774 999
  792.5741 1475 831
  792.5781 1251 704
  792.582 1439 810
  792.586 1016 572
  792.59 957 539
  792.594 793 447
  792.598 690 389
  792.6019 431 243
  792.6059 359 202
  792.6099 209 118
  792.6138 208 117
  792.6178 138 78
  792.6218 47 26
  792.6257 95 53
  792.6297 13 7
  792.6337 22 12
  792.6376 23 13
  792.6417 23 13
  792.6456 12 7
  792.6536 26 15
  792.6655 20 11
  792.7489 13 7
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  793.5158 31 17
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//