ACCESSION: MSBNK-RIKEN_IMS-LQA00369
RECORD_TITLE: PI(18:1/8-HEPE); 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$NAME: PI(18:1/8-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₇H₇₉O₁₄P
CH$EXACT_MASS: 899.111
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H79O14P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-26-29-33-38(48)32-28-24-22-20-14-12-10-8-6-4-2/h6,8,12,14,16-17,22,24,26,28-29,32,38-39,42-48,51-55H,3-5,7,9-11,13,15,18-21,23,25,27,30-31,33-37H2,1-2H3,(H,56,57)/b8-6-,14-12-,17-16-,24-22-,29-26-,32-28+
CH$LINK: INCHIKEY KOYKWUSXJNMKGU-WVOPVWNJSA-N
CH$LINK: PUBCHEM CID:134744608

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$FOCUSED_ION: PRECURSOR_M/Z 897.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0010000090-9aec93ebba439f53786d
PK$NUM_PEAK: 272
PK$PEAK: m/z int. rel.int.
  78.95904 10 11
  78.96154 7 8
  78.96405 7 8
  152.9889 7 8
  152.9906 10 11
  152.9941 7 8
  152.9959 10 11
  152.9976 20 22
  153.0011 14 15
  155.0657 10 11
  155.0674 10 11
  155.0692 20 22
  155.0727 10 11
  155.0745 7 8
  161.1311 7 8
  161.1329 7 8
  161.1347 10 11
  163.1523 7 8
  222.9951 7 8
  222.9972 17 19
  222.9993 10 11
  223.0014 17 19
  223.0036 10 11
  240.9926 7 8
  240.9948 17 19
  240.9969 24 26
  240.9991 27 29
  241.0013 27 29
  241.0035 27 29
  241.0057 51 56
  241.0079 71 77
  241.0101 65 71
  241.0123 54 59
  241.0145 51 56
  241.0167 37 40
  241.0188 34 37
  241.021 10 11
  241.0232 17 19
  241.0254 14 15
  241.0276 7 8
  241.0298 10 11
  255.1968 10 11
  255.1991 10 11
  255.2013 14 15
  255.2058 14 15
  255.2081 7 8
  255.2103 17 19
  255.2149 17 19
  255.2171 14 15
  255.2194 24 26
  255.2239 14 15
  259.018 7 8
  259.0203 7 8
  259.0226 7 8
  273.2278 7 8
  273.2301 7 8
  281.2316 14 15
  281.234 17 19
  281.2364 24 26
  281.2387 71 77
  281.2411 51 56
  281.2435 51 56
  281.2458 85 93
  281.2482 65 71
  281.2505 88 96
  281.2529 48 52
  281.2553 54 59
  281.2577 20 22
  281.26 31 34
  281.2624 34 37
  281.2648 24 26
  297.0288 7 8
  297.0361 7 8
  297.0385 10 11
  297.041 10 11
  297.0482 7 8
  297.0531 10 11
  299.1824 7 8
  299.1897 10 11
  299.1921 34 37
  299.1945 24 26
  299.197 14 15
  299.1994 14 15
  299.2019 17 19
  299.2043 27 29
  299.2068 17 19
  299.2092 10 11
  299.2116 7 8
  299.2165 7 8
  315.0482 10 11
  317.1906 7 8
  317.1956 10 11
  317.1982 14 15
  317.2007 27 29
  317.2032 20 22
  317.2057 37 40
  317.2082 37 40
  317.2108 31 34
  317.2133 24 26
  317.2158 48 52
  317.2183 27 29
  317.2208 17 19
  317.2233 24 26
  317.2258 14 15
  317.2283 7 8
  317.2308 7 8
  319.2445 7 8
  407.9442 7 8
  417.2184 10 11
  417.2213 10 11
  417.2242 17 19
  417.2271 7 8
  417.2299 20 22
  417.2328 34 37
  417.2357 31 34
  417.2386 27 29
  417.2415 27 29
  417.2443 37 40
  417.2472 24 26
  417.2501 31 34
  417.253 31 34
  417.2559 17 19
  417.2587 10 11
  417.2616 20 22
  417.2645 7 8
  425.1351 7 8
  435.243 7 8
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  435.2636 7 8
  453.1741 7 8
  453.1921 10 11
  453.1951 7 8
  453.1981 7 8
  453.2011 10 11
  453.2041 7 8
  453.2071 14 15
  453.2101 27 29
  453.2131 14 15
  453.2161 17 19
  453.2251 7 8
  453.2281 7 8
  527.8433 7 8
  579.2613 10 11
  579.2647 10 11
  579.2681 27 29
  579.2715 14 15
  579.2748 14 15
  579.2783 7 8
  579.2817 20 22
  579.285 14 15
  579.2885 31 34
  579.2919 41 45
  579.2952 31 34
  579.2986 34 37
  579.3021 41 45
  579.3054 34 37
  579.3088 27 29
  579.3122 24 26
  579.3156 20 22
  579.3224 7 8
  579.3292 7 8
  579.3326 7 8
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  597.2787 10 11
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  597.2925 24 26
  597.2959 10 11
  597.2994 20 22
  597.3028 17 19
  597.3062 7 8
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  597.3166 17 19
  597.3235 10 11
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  615.2219 14 15
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  615.2709 20 22
  615.2744 14 15
  615.2849 7 8
  633.2603 7 8
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  706.3655 7 8
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  897.4316 7 8
  897.4358 27 29
  897.44 27 29
  897.4443 45 49
  897.4485 48 52
  897.4527 35 38
  897.4569 21 23
  897.4612 72 78
  897.4654 78 85
  897.4696 72 78
  897.4738 168 183
  897.4781 216 235
  897.4823 304 331
  897.4865 442 482
  897.4907 530 577
  897.495 486 529
  897.4992 611 666
  897.5034 672 732
  897.5077 804 876
  897.5119 832 906
  897.5161 917 999
  897.5203 909 990
  897.5245 773 842
  897.5288 877 955
  897.533 707 770
  897.5372 789 860
  897.5414 714 778
  897.5457 664 723
  897.5499 553 602
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  897.5626 271 295
  897.5668 189 206
  897.571 195 212
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  897.5837 77 84
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  906.742 7 8
//