ACCESSION: MSBNK-RIKEN_IMS-LQA00328
RECORD_TITLE: PI(16:1/13-HODE); 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$NAME: PI(16:1/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₇O₁₄P
CH$EXACT_MASS: 848.505097
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C43H77O14P/c1-3-5-7-8-9-10-11-12-13-16-19-22-26-30-36(45)54-32-35(33-55-58(52,53)57-43-41(50)39(48)38(47)40(49)42(43)51)56-37(46)31-27-23-20-17-14-15-18-21-25-29-34(44)28-24-6-4-2/h10-11,18,21,25,29,34-35,38-44,47-51H,3-9,12-17,19-20,22-24,26-28,30-33H2,1-2H3,(H,52,53)/b11-10-,21-18-,29-25+
CH$LINK: INCHIKEY WTFGWIPYUMWFDU-CDWHNJLCSA-N
CH$LINK: PUBCHEM CID:134777058

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$FOCUSED_ION: PRECURSOR_M/Z 847.4978177
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0020000090-6f85d2cb77e462623bca
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
  78.96161 15 21
  78.96412 10 14
  141.0157 10 14
  141.0173 15 21
  141.0207 10 14
  152.9884 10 14
  152.9989 10 14
  153.0006 10 14
  195.1343 10 14
  195.1363 10 14
  195.1383 10 14
  195.1402 20 28
  195.1461 10 14
  222.9892 15 21
  222.9935 10 14
  222.9956 15 21
  222.9977 15 21
  222.9998 31 43
  223.0019 20 28
  223.004 10 14
  223.0103 25 34
  223.0124 10 14
  240.9976 10 14
  240.9998 15 21
  241.002 15 21
  241.0042 46 63
  241.0064 25 34
  241.0086 97 134
  241.0108 76 105
  241.013 61 84
  241.0152 51 70
  241.0174 61 84
  241.0195 36 50
  241.0217 25 34
  241.0261 15 21
  253.2001 10 14
  253.2046 15 21
  253.2068 36 50
  253.209 31 43
  253.2113 51 70
  253.2135 56 77
  253.2158 51 70
  253.218 82 113
  253.2203 46 63
  253.2225 36 50
  253.2248 56 77
  253.227 15 21
  253.2293 25 34
  253.236 10 14
  259.0213 15 21
  259.0281 20 28
  277.2153 41 57
  295.2045 15 21
  295.2069 10 14
  295.2118 25 34
  295.2142 41 57
  295.2166 20 28
  295.2191 87 120
  295.2215 127 175
  295.2239 87 120
  295.2263 61 84
  295.2287 107 148
  295.2312 102 141
  295.2336 87 120
  295.236 51 70
  295.2384 56 77
  295.2408 51 70
  295.2433 25 34
  295.2457 10 14
  295.2505 10 14
  297.0304 10 14
  297.0352 15 21
  297.0377 10 14
  297.045 10 14
  301.757 10 14
  315.0451 10 14
  369.2825 10 14
  389.2161 15 21
  431.1941 15 21
  431.1971 20 28
  431.2 10 14
  431.2029 25 34
  431.2058 25 34
  431.2088 25 34
  431.2117 41 57
  431.2146 31 43
  431.2176 15 21
  431.2205 46 63
  431.2234 56 77
  431.2263 41 57
  431.2293 36 50
  431.2322 10 14
  431.2351 25 34
  431.2381 20 28
  431.241 10 14
  431.2439 15 21
  551.2387 10 14
  551.242 10 14
  551.2619 10 14
  551.2686 25 34
  551.2719 15 21
  593.2269 10 14
  593.2338 10 14
  593.2406 15 21
  593.2441 25 34
  593.2475 10 14
  593.2509 31 43
  593.2544 20 28
  593.2578 20 28
  593.2612 25 34
  593.2647 31 43
  593.2681 20 28
  593.2715 41 57
  593.275 46 63
  593.2784 20 28
  593.2819 51 70
  593.2853 41 57
  593.2888 10 14
  593.2922 36 50
  593.2956 25 34
  593.2991 10 14
  593.3025 20 28
  611.2564 15 21
  611.2668 10 14
  611.2739 10 14
  611.2808 10 14
  611.2983 10 14
  611.3018 10 14
  611.3122 10 14
  683.2195 10 14
  844.8234 10 14
  844.8356 10 14
  844.8398 10 14
  847.405 10 14
  847.4214 15 21
  847.4255 25 34
  847.4296 41 57
  847.4337 72 99
  847.4378 63 87
  847.4419 68 94
  847.446 95 131
  847.4501 100 138
  847.4542 117 161
  847.4584 169 233
  847.4625 178 246
  847.4666 242 334
  847.4707 286 395
  847.4748 301 415
  847.4789 391 540
  847.483 408 563
  847.4871 607 838
  847.4912 615 849
  847.4953 497 686
  847.4995 724 999
  847.5035 668 922
  847.5076 496 684
  847.5118 479 661
  847.5159 451 622
  847.52 546 753
  847.5241 452 624
  847.5282 379 523
  847.5323 274 378
  847.5364 258 356
  847.5405 224 309
  847.5446 116 160
  847.5487 121 167
  847.5529 110 152
  847.5569 62 86
  847.561 49 68
  847.5651 62 86
  847.5693 27 37
  847.5734 17 23
  847.5775 16 22
  847.5816 17 23
  847.6104 10 14
  848.4774 15 21
  848.4979 10 14
  848.502 15 21
  848.5061 10 14
  848.5143 10 14
//