ACCESSION: MSBNK-RIKEN_IMS-LQA00252
RECORD_TITLE: PE(18:1/13-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$NAME: PE(18:1/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₆NO₉P
CH$EXACT_MASS: 757.525767
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C41H76NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-29-25-22-19-16-17-20-23-27-31-38(43)30-26-6-4-2/h12-13,20,23,27,31,38-39,43H,3-11,14-19,21-22,24-26,28-30,32-37,42H2,1-2H3,(H,46,47)/b13-12-,23-20-,31-27+
CH$LINK: INCHIKEY FGLJNFBRBQTLFZ-DYMQBEGYSA-N
CH$LINK: PUBCHEM CID:134729397

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$FOCUSED_ION: PRECURSOR_M/Z 756.5184935
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001j-0090000500-eb4ebf8fa1ce8dcb2e1f
PK$NUM_PEAK: 215
PK$PEAK: m/z int. rel.int.
  78.95878 20 12
  78.96255 31 19
  140.0051 31 19
  140.0068 20 12
  140.0084 41 25
  140.0101 51 32
  140.0118 31 19
  140.0151 31 19
  140.0184 20 12
  179.1458 20 12
  195.1281 61 38
  195.1301 82 51
  195.132 92 57
  195.134 122 76
  195.136 122 76
  195.1379 194 120
  195.1399 133 82
  195.1419 122 76
  195.1438 173 107
  195.1458 61 38
  195.1517 20 12
  195.1557 20 12
  196.0318 82 51
  196.0338 41 25
  196.0358 51 32
  196.0378 71 44
  196.0397 61 38
  196.0417 41 25
  196.0437 20 12
  196.0496 20 12
  277.1986 20 12
  277.2033 41 25
  277.2057 82 51
  277.208 31 19
  277.2104 133 82
  277.2127 122 76
  277.2151 143 89
  277.2174 143 89
  277.2198 214 133
  277.2221 163 101
  277.2245 71 44
  277.2268 122 76
  277.2292 115 71
  277.2315 41 25
  277.2386 20 12
  280.3673 31 19
  280.3697 20 12
  280.4736 22 14
  280.8235 22 14
  281.2114 21 13
  281.2208 32 20
  281.2256 90 56
  281.2279 99 61
  281.2303 143 89
  281.2327 237 147
  281.235 337 209
  281.2374 497 308
  281.2397 853 528
  281.2421 910 564
  281.2445 1189 736
  281.2469 1504 931
  281.2492 1613 999
  281.2516 1476 914
  281.254 1054 653
  281.2563 784 486
  281.2587 705 437
  281.261 547 339
  281.2634 386 239
  281.2658 169 105
  281.2682 158 98
  281.2705 92 57
  281.2729 57 35
  281.2752 46 28
  281.2776 23 14
  281.2823 11 7
  281.2989 22 14
  281.3344 12 7
  281.4267 12 7
  282.2487 20 12
  282.2511 20 12
  284.5837 11 7
  293.2172 20 12
  293.2245 32 20
  294.2982 32 20
  294.3055 32 20
  294.3176 22 14
  294.4241 22 14
  294.8189 21 13
  295.2018 32 20
  295.2042 54 33
  295.2066 79 49
  295.2091 145 90
  295.2115 270 167
  295.2139 497 308
  295.2163 704 436
  295.2188 865 536
  295.2212 1030 638
  295.2236 1188 736
  295.226 1313 813
  295.2285 1477 915
  295.2309 1501 930
  295.2333 1392 862
  295.2357 890 551
  295.2382 775 480
  295.2406 456 282
  295.243 320 198
  295.2454 214 133
  295.2479 205 127
  295.2503 80 50
  295.2527 57 35
  295.2551 46 28
  295.2576 34 21
  295.26 33 20
  295.2648 11 7
  295.2672 12 7
  295.4128 12 7
  295.5898 12 7
  295.9562 11 7
  296.2233 20 12
  296.233 11 7
  460.2614 31 19
  460.2674 20 12
  460.2735 20 12
  460.2795 20 12
  460.2856 41 25
  460.2886 20 12
  460.2947 20 12
  460.2977 20 12
  474.236 20 12
  474.2391 20 12
  474.2483 20 12
  474.2606 51 32
  474.2637 31 19
  474.2698 20 12
  474.2729 31 19
  478.2667 20 12
  478.276 20 12
  478.2791 31 19
  478.2822 102 63
  478.2852 31 19
  478.2883 41 25
  478.2914 71 44
  478.2945 71 44
  478.2976 61 38
  478.3007 61 38
  478.3038 71 44
  478.3069 61 38
  478.3099 61 38
  478.313 31 19
  478.3223 31 19
  478.3408 20 12
  492.2471 20 12
  492.2533 41 25
  492.2565 20 12
  492.2596 41 25
  492.2627 20 12
  492.2659 102 63
  492.269 20 12
  492.2721 92 57
  492.2752 20 12
  492.2784 41 25
  492.2815 31 19
  492.2846 41 25
  492.2878 41 25
  492.2971 20 12
  754.11 20 12
  754.1758 22 14
  756.4405 20 12
  756.4443 20 12
  756.4521 20 12
  756.456 31 19
  756.4637 11 7
  756.4677 77 48
  756.4716 46 28
  756.4754 44 27
  756.4793 122 76
  756.4832 151 94
  756.4871 453 281
  756.4909 337 209
  756.4948 380 235
  756.4987 758 469
  756.5026 718 445
  756.5065 711 440
  756.5103 918 569
  756.5142 994 616
  756.5181 1174 727
  756.522 1234 764
  756.5259 1337 828
  756.5297 1147 710
  756.5336 1042 645
  756.5375 912 565
  756.5414 916 567
  756.5453 749 464
  756.5491 605 375
  756.553 450 279
  756.5569 338 209
  756.5608 277 172
  756.5647 196 121
  756.5685 199 123
  756.5724 105 65
  756.5763 24 15
  756.5802 45 28
  756.5841 47 29
  756.588 12 7
  756.5919 34 21
  756.5996 23 14
  756.6074 21 13
  756.9645 12 7
  757.5042 20 12
  757.5081 31 19
  757.5158 20 12
  757.5197 20 12
  757.5469 20 12
  757.5547 31 19
  757.5624 20 12
//