ACCESSION: MSBNK-RIKEN_IMS-LQA00191
RECORD_TITLE: PE(16:0/9-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$NAME: PE(16:0/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₃₉H₇₄NO₉P
CH$EXACT_MASS: 731.510117
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C39H74NO9P/c1-3-5-7-9-11-12-13-14-15-16-18-22-26-30-38(42)46-34-37(35-48-50(44,45)47-33-32-40)49-39(43)31-27-23-19-21-25-29-36(41)28-24-20-17-10-8-6-4-2/h17,20,24,28,36-37,41H,3-16,18-19,21-23,25-27,29-35,40H2,1-2H3,(H,44,45)/b20-17-,28-24+
CH$LINK: INCHIKEY BLRFSIIHFKZEDN-PCHRQBGLSA-N
CH$LINK: PUBCHEM CID:134721416

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$FOCUSED_ION: PRECURSOR_M/Z 730.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a59-0090000500-a4b36c8aa30aec79ad07
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
  140.0123 31 52
  171.0955 31 52
  171.0973 41 69
  171.0992 61 103
  171.101 51 86
  171.1028 51 86
  171.1047 20 34
  171.1065 20 34
  171.1084 41 69
  178.8877 20 34
  196.0384 20 34
  196.0423 20 34
  253.2072 20 34
  253.2117 20 34
  253.2139 21 35
  253.2207 31 52
  254.5021 21 35
  254.7858 21 35
  255.2094 11 19
  255.2117 42 71
  255.2139 42 71
  255.2162 95 160
  255.2184 94 158
  255.2207 180 303
  255.2229 306 516
  255.2252 275 463
  255.2274 360 606
  255.2297 562 947
  255.232 498 839
  255.2342 496 836
  255.2365 593 999
  255.2387 308 519
  255.241 255 430
  255.2432 169 285
  255.2455 148 249
  255.2477 190 320
  255.25 116 195
  255.2522 21 35
  255.2568 11 19
  255.259 11 19
  255.5679 11 19
  256.0374 11 19
  256.1525 11 19
  256.2451 11 19
  277.2017 31 52
  277.2041 51 86
  277.2064 41 69
  277.2088 61 103
  277.2111 122 206
  277.2135 92 155
  277.2158 122 206
  277.2182 92 155
  277.2205 102 172
  277.2229 112 189
  277.2252 82 138
  277.2276 92 155
  277.2299 20 34
  277.2323 41 69
  277.2346 31 52
  283.2507 20 34
  283.2554 31 52
  283.2578 61 103
  283.2602 20 34
  283.2626 41 69
  283.265 51 86
  283.2673 41 69
  283.2697 51 86
  283.2721 41 69
  283.2744 31 52
  283.2768 20 34
  283.2816 20 34
  284.2561 20 34
  284.2632 31 52
  284.2656 31 52
  284.268 31 52
  284.2727 20 34
  284.2751 41 69
  284.2799 20 34
  293.2132 21 35
  294.3014 21 35
  295.2026 31 52
  295.205 41 69
  295.2098 42 71
  295.2123 93 157
  295.2147 124 209
  295.2171 135 227
  295.2195 207 349
  295.222 197 332
  295.2244 416 701
  295.2268 291 490
  295.2292 280 472
  295.2317 146 246
  295.2341 260 438
  295.2365 208 350
  295.239 125 211
  295.2414 146 246
  295.2438 73 123
  295.2462 63 106
  295.2486 32 54
  295.2511 41 69
  295.2535 21 35
  308.8702 11 19
  452.2666 31 52
  452.2696 20 34
  452.2726 20 34
  452.2786 31 52
  474.2402 31 52
  474.2678 31 52
  474.2709 20 34
  492.2544 31 52
  492.2701 20 34
  492.2732 31 52
  492.2795 41 69
  492.2826 20 34
  643.4044 20 34
  643.4437 20 34
  643.4652 20 34
  704.8096 21 35
  722.8592 21 35
  730.4243 20 34
  730.4358 31 52
  730.4434 41 69
  730.4472 42 71
  730.451 72 121
  730.4548 21 35
  730.4587 84 142
  730.4625 63 106
  730.4663 84 142
  730.4701 115 194
  730.4739 148 249
  730.4777 251 423
  730.4816 243 409
  730.4854 255 430
  730.4891 278 468
  730.493 373 628
  730.4968 362 610
  730.5006 277 467
  730.5044 286 482
  730.5082 331 558
  730.512 393 662
  730.5159 319 537
  730.5197 340 573
  730.5235 352 593
  730.5273 201 339
  730.5311 245 413
  730.5349 84 142
  730.5388 127 214
  730.5425 95 160
  730.5464 74 125
  730.5502 53 89
  730.554 74 125
  730.5578 43 72
  730.5616 21 35
  730.5654 20 34
  730.5731 20 34
  730.5769 20 34
  730.5921 31 52
  730.6074 11 19
//