ACCESSION: MSBNK-RIKEN_IMS-LQA00357
RECORD_TITLE: PI(18:1/13-HODE); 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$NAME: PI(18:1/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₈₁O₁₄P
CH$EXACT_MASS: 877.105
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C45H81O14P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-38(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)33-29-25-22-19-16-17-20-23-27-31-36(46)30-26-6-4-2/h12-13,20,23,27,31,36-37,40-46,49-53H,3-11,14-19,21-22,24-26,28-30,32-35H2,1-2H3,(H,54,55)/b13-12-,23-20-,31-27+
CH$LINK: INCHIKEY ZIJTZBSRQDRWFX-DYMQBEGYSA-N
CH$LINK: PUBCHEM CID:134784215

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$FOCUSED_ION: PRECURSOR_M/Z 875.5291178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0010000090-01164ea11c8f69be9b09
PK$NUM_PEAK: 246
PK$PEAK: m/z int. rel.int.
  78.9614 20 7
  78.96892 20 7
  152.9882 31 11
  152.9899 20 7
  152.9952 20 7
  153.0004 20 7
  153.0039 20 7
  195.1302 41 15
  195.1322 20 7
  195.1342 20 7
  195.1362 31 11
  195.1381 51 18
  195.1421 31 11
  195.144 41 15
  222.987 20 7
  222.9913 20 7
  222.9976 31 11
  222.9997 82 29
  223.0018 31 11
  223.0039 31 11
  223.0081 31 11
  240.9932 41 15
  240.9954 51 18
  240.9976 31 11
  240.9998 92 33
  241.002 133 48
  241.0041 71 26
  241.0063 163 59
  241.0085 204 73
  241.0107 173 62
  241.0129 143 51
  241.0151 153 55
  241.0173 122 44
  241.0195 71 26
  241.0217 92 33
  241.0238 61 22
  241.026 41 15
  241.0304 41 15
  253.2067 20 7
  253.209 20 7
  253.2202 31 11
  259.019 51 18
  259.0212 20 7
  259.0235 20 7
  267.194 20 7
  277.2036 31 11
  277.213 41 15
  277.2153 41 15
  277.2177 31 11
  277.22 20 7
  277.2294 31 11
  278.2123 21 8
  280.3746 20 7
  281.2282 41 15
  281.2329 31 11
  281.2353 82 29
  281.2376 102 37
  281.24 103 37
  281.2424 237 85
  281.2448 279 100
  281.2471 288 103
  281.2495 299 107
  281.2519 175 63
  281.2542 238 85
  281.2566 104 37
  281.2589 62 22
  281.2637 41 15
  281.2661 31 11
  281.2708 31 11
  281.2732 11 4
  281.2755 20 7
  283.2597 41 15
  283.2644 21 8
  284.2318 21 8
  284.2603 21 8
  294.3542 21 8
  295.2045 20 7
  295.2093 41 15
  295.2118 103 37
  295.2142 217 78
  295.2166 115 41
  295.219 198 71
  295.2215 314 113
  295.2239 303 109
  295.2263 312 112
  295.2287 345 124
  295.2311 396 142
  295.2336 293 105
  295.236 220 79
  295.2384 219 79
  295.2408 135 48
  295.2433 73 26
  295.2481 21 8
  295.2505 21 8
  295.2554 21 8
  297.0255 20 7
  297.028 20 7
  297.0352 41 15
  297.0377 20 7
  297.0425 20 7
  297.045 20 7
  297.0474 51 18
  297.0498 20 7
  315.0451 20 7
  315.0501 20 7
  315.0551 20 7
  365.2779 31 11
  417.2193 20 7
  417.225 20 7
  417.2279 51 18
  417.2308 51 18
  417.2337 51 18
  417.2366 71 26
  417.2395 102 37
  417.2423 92 33
  417.2452 20 7
  417.2481 20 7
  417.251 51 18
  417.2539 20 7
  417.2568 51 18
  417.2625 20 7
  417.2683 31 11
  431.2002 31 11
  431.2031 31 11
  431.209 41 15
  431.2119 20 7
  431.2148 51 18
  431.2178 41 15
  431.2207 31 11
  431.2236 61 22
  431.2266 82 29
  431.2295 51 18
  431.2324 61 22
  431.2354 61 22
  431.2383 41 15
  431.2441 41 15
  431.25 31 11
  579.2513 31 11
  579.2582 20 7
  579.265 20 7
  579.2717 20 7
  579.2751 41 15
  579.2785 82 29
  579.2819 71 26
  579.2853 61 22
  579.2887 51 18
  579.2921 61 22
  579.2955 41 15
  579.2989 31 11
  579.3023 61 22
  579.3057 20 7
  579.3091 31 11
  579.3159 41 15
  579.3193 20 7
  579.3227 20 7
  593.2411 20 7
  593.248 51 18
  593.2514 20 7
  593.2549 41 15
  593.2583 92 33
  593.2617 41 15
  593.2652 51 18
  593.2686 51 18
  593.272 102 37
  593.2755 122 44
  593.2789 71 26
  593.2823 61 22
  593.2858 41 15
  593.2892 20 7
  593.2927 51 18
  593.2961 61 22
  593.303 20 7
  597.2792 20 7
  597.2861 31 11
  597.2896 31 11
  597.3033 31 11
  597.3102 61 22
  597.3137 20 7
  597.3171 31 11
  597.324 31 11
  597.3344 31 11
  611.2883 20 7
  733.397 20 7
  872.7173 20 7
  872.7632 20 7
  872.7756 20 7
  872.7965 20 7
  872.8048 20 7
  872.8423 20 7
  875.4371 20 7
  875.4581 71 26
  875.4622 118 42
  875.4664 71 26
  875.4706 71 26
  875.4747 236 85
  875.4789 212 76
  875.4831 224 80
  875.4872 331 119
  875.4915 640 230
  875.4956 631 227
  875.4998 1121 403
  875.504 1007 362
  875.5081 1415 508
  875.5123 1581 568
  875.5165 1573 565
  875.5206 1922 690
  875.5248 2047 735
  875.529 2499 898
  875.5332 2781 999
  875.5374 2455 882
  875.5416 2604 935
  875.5457 2357 847
  875.5499 2104 756
  875.5541 2055 738
  875.5582 1772 637
  875.5624 1515 544
  875.5666 1130 406
  875.5707 785 282
  875.575 707 254
  875.5791 587 211
  875.5833 410 147
  875.5875 352 126
  875.5916 203 73
  875.5958 118 42
  875.6 108 39
  875.6042 56 20
  875.6083 26 9
  875.6125 40 14
  875.6167 26 9
  875.6208 13 5
  875.6251 14 5
  875.6501 14 5
  875.8004 14 5
  875.8297 14 5
  876.4728 12 4
  876.4854 20 7
  876.5104 20 7
  876.5146 31 11
  876.5188 31 11
  876.5229 31 11
  876.5271 31 11
  876.5313 31 11
  876.5397 64 23
  876.548 43 15
  876.5522 20 7
  876.5564 41 15
//