ACCESSION: MSBNK-RIKEN_IMS-LQA00316
RECORD_TITLE: PI(16:0/18-HEPE); 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$NAME: PI(16:0/18-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₇O₁₄P
CH$EXACT_MASS: 872.505097
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C45H77O14P/c1-3-5-6-7-8-9-10-13-17-20-23-26-29-32-38(47)56-34-37(35-57-60(54,55)59-45-43(52)41(50)40(49)42(51)44(45)53)58-39(48)33-30-27-24-21-18-15-12-11-14-16-19-22-25-28-31-36(46)4-2/h12,14-16,21-22,24-25,28,31,36-37,40-46,49-53H,3-11,13,17-20,23,26-27,29-30,32-35H2,1-2H3,(H,54,55)/b15-12-,16-14-,24-21-,25-22-,31-28+
CH$LINK: INCHIKEY UJHPWWJRUUVCAA-QFOLXDNCSA-N
CH$LINK: PUBCHEM CID:134770476

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$FOCUSED_ION: PRECURSOR_M/Z 871.4978177
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0010000090-3072c1bde03158e804c9
PK$NUM_PEAK: 327
PK$PEAK: m/z int. rel.int.
  78.96052 31 9
  78.96177 20 6
  78.96428 20 6
  78.96553 41 12
  152.9839 20 6
  152.9944 41 12
  152.9961 31 9
  152.9996 20 6
  153.0014 20 6
  153.0118 20 6
  201.1644 20 6
  215.1641 20 6
  215.1724 20 6
  215.1745 41 12
  215.1766 41 12
  215.1786 92 27
  215.1807 102 30
  215.1828 31 9
  215.1848 61 18
  215.1869 41 12
  215.189 20 6
  222.9849 20 6
  222.9933 20 6
  222.9954 20 6
  222.9975 31 9
  222.9996 31 9
  223.0017 61 18
  223.006 31 9
  223.0081 20 6
  223.0102 31 9
  223.0144 20 6
  229.1604 21 6
  233.1548 21 6
  239.1717 21 6
  240.2618 21 6
  240.2881 21 6
  240.9907 31 9
  240.9929 21 6
  240.9951 32 10
  240.9972 62 18
  240.9994 145 43
  241.0016 156 46
  241.0038 219 65
  241.006 240 72
  241.0082 294 88
  241.0104 335 100
  241.0126 281 84
  241.0148 220 66
  241.017 365 109
  241.0191 188 56
  241.0213 176 52
  241.0235 146 43
  241.0257 62 18
  241.0279 41 12
  241.0301 21 6
  241.0323 20 6
  241.0345 21 6
  245.1505 20 6
  255.1971 31 9
  255.2039 123 37
  255.2061 61 18
  255.2084 103 31
  255.2106 124 37
  255.2129 166 49
  255.2151 186 55
  255.2174 145 43
  255.2197 205 61
  255.2219 155 46
  255.2242 145 43
  255.2264 241 72
  255.2287 167 50
  255.2309 250 74
  255.2332 290 86
  255.2354 427 127
  255.2377 250 74
  255.2399 125 37
  255.2422 144 43
  255.2444 42 13
  255.2467 82 24
  255.2535 31 9
  255.2602 21 6
  259.0138 41 12
  259.0206 41 12
  259.0251 51 15
  259.1523 20 6
  259.1591 31 9
  259.1614 41 12
  259.1637 51 15
  259.166 61 18
  259.1682 41 12
  259.1705 82 24
  259.1728 92 27
  259.175 61 18
  259.1773 51 15
  259.1796 41 12
  259.1819 41 12
  259.1841 20 6
  259.1909 31 9
  273.2118 31 9
  273.2188 31 9
  273.2234 20 6
  273.2258 20 6
  273.2281 41 12
  297.0218 20 6
  297.0315 20 6
  297.034 20 6
  297.0364 61 18
  297.0388 20 6
  297.0413 51 15
  297.0437 51 15
  297.0461 41 12
  297.0534 41 12
  299.1851 20 6
  299.1875 51 15
  299.19 112 33
  299.1924 61 18
  299.1949 92 27
  299.1973 143 43
  299.1997 122 36
  299.2022 71 21
  299.2046 133 40
  299.2071 122 36
  299.2095 61 18
  299.2119 41 12
  299.2144 31 9
  299.2193 31 9
  299.2656 20 6
  315.036 20 6
  315.0385 71 21
  315.0435 20 6
  315.046 41 12
  315.0485 31 9
  315.061 20 6
  316.907 21 6
  317.1884 31 9
  317.1935 93 28
  317.196 103 31
  317.1985 103 31
  317.201 174 52
  317.2035 247 74
  317.206 287 86
  317.2085 257 77
  317.211 298 89
  317.2135 237 71
  317.2161 205 61
  317.2186 237 71
  317.2211 205 61
  317.2236 164 49
  317.2261 103 31
  317.2286 41 12
  317.2311 31 9
  317.2336 20 6
  317.2361 31 9
  317.2412 20 6
  317.2462 20 6
  391.2033 51 15
  391.2061 20 6
  391.2089 31 9
  391.2117 41 12
  391.2145 143 43
  391.2173 112 33
  391.2201 51 15
  391.2229 133 40
  391.2257 112 33
  391.2285 102 30
  391.2313 71 21
  391.234 61 18
  391.2368 71 21
  391.2396 82 24
  391.2424 41 12
  391.2452 41 12
  391.248 20 6
  391.2536 20 6
  409.2422 20 6
  453.1833 31 9
  453.1863 20 6
  453.1924 41 12
  453.1954 51 15
  453.1984 41 12
  453.2014 61 18
  453.2044 31 9
  453.2074 41 12
  453.2104 51 15
  453.2134 20 6
  453.2194 51 15
  453.2224 20 6
  453.2344 20 6
  553.2224 20 6
  553.239 41 12
  553.2422 20 6
  553.2555 51 15
  553.2589 51 15
  553.2621 71 21
  553.2655 71 21
  553.2688 51 15
  553.2721 92 27
  553.2755 133 40
  553.2787 92 27
  553.282 143 43
  553.2854 92 27
  553.2887 102 30
  553.2921 82 24
  553.2953 61 18
  553.2986 102 30
  553.302 61 18
  553.3053 20 6
  553.3086 41 12
  571.2479 20 6
  571.2547 20 6
  571.2648 41 12
  571.2682 51 15
  571.2715 20 6
  571.2783 20 6
  571.2817 41 12
  571.285 92 27
  571.2884 61 18
  571.2918 61 18
  571.2952 41 12
  571.2985 82 24
  571.3019 71 21
  571.3053 71 21
  571.3087 41 12
  571.312 31 9
  571.3188 20 6
  571.3221 20 6
  571.3255 20 6
  615.2327 20 6
  615.2361 61 18
  615.2397 20 6
  615.2466 51 15
  615.2502 41 12
  615.2537 41 12
  615.2571 41 12
  615.2607 41 12
  615.2642 41 12
  615.2676 31 9
  615.2712 20 6
  615.2747 71 21
  615.2781 31 9
  615.2991 20 6
  633.2676 20 6
  709.4403 20 6
  797.6698 20 6
  868.7611 31 9
  868.7736 20 6
  868.7778 31 9
  868.7819 20 6
  868.7985 20 6
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  868.8235 25 7
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  871.3956 51 15
  871.4039 20 6
  871.4081 41 12
  871.4373 13 4
  871.4415 119 35
  871.4456 83 25
  871.4498 363 108
  871.454 685 204
  871.4581 570 170
  871.4623 722 215
  871.4664 1003 299
  871.4706 1351 403
  871.4748 1687 503
  871.4789 1700 507
  871.4831 2205 657
  871.4872 2641 787
  871.4915 3040 906
  871.4956 2835 845
  871.4998 3103 925
  871.5039 3282 978
  871.5081 3353 999
  871.5123 3238 965
  871.5164 3315 988
  871.5206 3047 908
  871.5248 2887 860
  871.5289 2414 719
  871.5331 2030 605
  871.5372 1203 358
  871.5414 1041 310
  871.5456 797 237
  871.5497 585 174
  871.5539 519 155
  871.5581 308 92
  871.5623 279 83
  871.5664 171 51
  871.5706 101 30
  871.5748 99 29
  871.5789 105 31
  871.5831 15 4
  871.5872 43 13
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  871.6164 23 7
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  872.4622 31 9
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  872.4789 92 27
  872.483 61 18
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  872.4914 71 21
  872.4955 61 18
  872.4998 143 43
  872.5039 20 6
  872.5081 102 30
  872.5123 112 33
  872.5164 61 18
  872.5206 31 9
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  872.5289 82 24
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  872.5372 31 9
  872.5414 41 12
  872.5456 41 12
  872.5497 31 9
  872.5706 20 6
  872.5914 20 6
  873.7338 20 6
  884.3594 20 6
//