ACCESSION: MSBNK-RIKEN_IMS-LQA00296
RECORD_TITLE: PG(18:1/10-HDoHE); 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$NAME: PG(18:1/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₇₇O₁₁P
CH$EXACT_MASS: 836.520352
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H77O11P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-28-32-36-45(50)54-40-44(41-56-58(52,53)55-39-43(49)38-47)57-46(51)37-33-29-25-24-27-31-35-42(48)34-30-26-22-20-14-12-10-8-6-4-2/h6,8,12,14,16-17,22,25-27,29-31,34,42-44,47-49H,3-5,7,9-11,13,15,18-21,23-24,28,32-33,35-41H2,1-2H3,(H,52,53)/b8-6-,14-12-,17-16-,26-22-,29-25-,31-27-,34-30+
CH$LINK: INCHIKEY VNYNPSSFKCLPNF-PFPHDYFVSA-N
CH$LINK: PUBCHEM CID:134773718

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$FOCUSED_ION: PRECURSOR_M/Z 835.5130738
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0019-0051000090-a8602cc0163c0b77168a
PK$NUM_PEAK: 307
PK$PEAK: m/z int. rel.int.
  78.95904 7 8
  107.09 7 8
  109.1026 7 8
  121.1059 7 8
  133.103 7 8
  137.0963 7 8
  137.1029 7 8
  152.9853 7 8
  152.987 7 8
  152.9888 10 11
  152.9905 7 8
  152.9923 7 8
  152.994 17 19
  152.9958 14 16
  152.9975 10 11
  152.9993 10 11
  153.001 17 19
  153.0028 10 11
  153.0796 14 16
  153.0813 17 19
  153.0831 20 23
  153.0848 20 23
  153.0865 31 35
  153.0883 65 74
  153.09 65 74
  153.0918 58 66
  153.0935 78 89
  153.0953 51 58
  153.097 24 27
  153.0988 31 35
  153.1005 20 23
  153.1023 10 11
  153.104 7 8
  161.1239 7 8
  161.1256 7 8
  161.1274 7 8
  161.1292 20 23
  161.131 20 23
  161.1328 24 27
  161.1346 24 27
  161.1364 7 8
  161.1382 14 16
  161.1418 7 8
  161.1436 7 8
  163.0784 7 8
  181.0738 7 8
  181.0757 20 23
  181.0776 14 16
  181.0795 20 23
  181.0814 31 35
  181.0833 41 47
  181.0852 44 50
  181.0871 14 16
  181.089 41 47
  181.0909 24 27
  181.0928 31 35
  181.0947 20 23
  181.0966 14 16
  181.0985 7 8
  181.1004 10 11
  181.1023 7 8
  189.167 7 8
  189.1689 7 8
  190.1249 7 8
  190.1347 14 16
  190.1366 20 23
  190.1405 10 11
  190.1424 7 8
  190.1444 10 11
  190.1463 10 11
  190.16 7 8
  198.889 7 8
  203.315 7 8
  203.8686 7 8
  227.18 10 11
  227.1863 17 19
  280.366 7 8
  280.3684 10 11
  280.3708 7 8
  280.3731 14 16
  281.1935 7 8
  281.2077 10 11
  281.2101 17 19
  281.2125 45 51
  281.2148 24 27
  281.2172 62 71
  281.2196 63 72
  281.2219 81 92
  281.2243 111 127
  281.2267 195 222
  281.229 205 234
  281.2314 218 249
  281.2338 308 351
  281.2361 410 468
  281.2385 435 496
  281.2409 561 640
  281.2432 719 820
  281.2456 815 929
  281.248 876 999
  281.2503 741 845
  281.2527 717 818
  281.255 626 714
  281.2574 361 412
  281.2598 288 328
  281.2621 200 228
  281.2645 153 174
  281.2669 94 107
  281.2693 73 83
  281.2716 59 67
  281.274 55 63
  281.2763 32 36
  281.2787 11 13
  281.2976 7 8
  281.345 4 5
  281.8375 4 5
  282.2379 10 11
  282.2426 10 11
  282.245 17 19
  282.2474 14 16
  282.2521 10 11
  282.2545 10 11
  282.2569 10 11
  282.2616 10 11
  299.2211 7 8
  299.2236 7 8
  299.226 17 19
  299.2285 7 8
  299.2333 24 27
  299.2358 24 27
  299.2382 17 19
  299.2407 17 19
  299.2431 17 19
  299.248 7 8
  299.2529 7 8
  299.2553 10 11
  299.2626 7 8
  325.1936 7 8
  325.1986 24 27
  325.2012 14 16
  325.2037 41 47
  325.2063 20 23
  325.2088 31 35
  325.2114 31 35
  325.2139 27 31
  325.2165 54 62
  325.219 65 74
  325.2216 37 42
  325.2241 27 31
  325.2267 20 23
  325.2292 17 19
  325.2317 20 23
  325.2343 17 19
  325.2368 10 11
  325.2521 7 8
  343.1908 7 8
  343.1961 10 11
  343.2013 24 27
  343.2039 20 23
  343.2065 41 47
  343.2091 44 50
  343.2118 58 66
  343.2144 78 89
  343.217 122 139
  343.2196 133 152
  343.2222 136 155
  343.2248 218 249
  343.2274 136 155
  343.23 122 139
  343.2327 102 116
  343.2353 109 124
  343.2379 82 94
  343.2405 71 81
  343.2431 44 50
  343.2457 27 31
  343.2484 20 23
  343.2509 20 23
  343.2536 7 8
  343.2588 7 8
  343.264 10 11
  344.2346 7 8
  435.2396 7 8
  435.2514 10 11
  435.2661 7 8
  469.569 7 8
  479.197 7 8
  479.2094 14 16
  479.2155 7 8
  479.2186 14 16
  479.2217 7 8
  479.2279 7 8
  479.231 14 16
  479.2341 7 8
  479.2372 10 11
  491.278 7 8
  491.2936 10 11
  493.5887 7 8
  497.2222 7 8
  497.2317 7 8
  509.2498 7 8
  509.2689 7 8
  509.2721 10 11
  509.2753 7 8
  509.288 7 8
  509.2912 10 11
  509.2944 17 19
  509.2976 14 16
  509.304 7 8
  553.2314 7 8
  553.2347 14 16
  553.238 7 8
  553.2414 17 19
  553.2447 10 11
  553.248 10 11
  553.2513 10 11
  553.2546 24 27
  553.258 44 50
  553.2613 17 19
  553.2646 17 19
  553.2679 24 27
  553.2712 14 16
  553.2779 7 8
  553.2812 7 8
  553.2845 7 8
  553.3177 7 8
  571.2504 10 11
  571.2538 7 8
  571.2639 7 8
  571.2673 10 11
  571.274 20 23
  571.2774 7 8
  832.8492 7 8
  832.8615 7 8
  832.8859 7 8
  832.89 10 11
  832.894 10 11
  832.8981 7 8
  834.5155 7 8
  834.5807 7 8
  835.3962 10 11
  835.4166 7 8
  835.4247 7 8
  835.4288 14 16
  835.4329 17 19
  835.437 14 16
  835.441 27 31
  835.4451 69 79
  835.4492 38 43
  835.4532 61 70
  835.4573 53 60
  835.4614 95 108
  835.4655 114 130
  835.4695 153 174
  835.4736 177 202
  835.4777 260 297
  835.4818 316 360
  835.4859 375 428
  835.49 429 489
  835.494 573 653
  835.4981 692 789
  835.5022 665 758
  835.5063 697 795
  835.5104 720 821
  835.5145 788 899
  835.5185 816 931
  835.5226 874 997
  835.5267 820 935
  835.5308 779 888
  835.5349 642 732
  835.5389 617 704
  835.543 552 630
  835.5471 599 683
  835.5511 415 473
  835.5552 292 333
  835.5593 214 244
  835.5634 197 225
  835.5674 163 186
  835.5715 102 116
  835.5756 61 70
  835.5797 97 111
  835.5837 34 39
  835.5878 38 43
  835.5919 24 27
  835.596 17 19
  835.6001 31 35
  835.6042 12 14
  835.6082 7 8
  835.6205 7 8
  836.4446 7 8
  836.465 7 8
  836.4894 17 19
  836.4935 17 19
  836.4976 14 16
  836.5017 17 19
  836.5058 17 19
  836.5099 31 35
  836.514 31 35
  836.518 27 31
  836.5221 24 27
  836.5262 17 19
  836.5303 31 35
  836.5344 7 8
  836.5385 17 19
  836.5425 14 16
  836.5466 17 19
  836.5547 17 19
  836.5629 17 19
  836.5711 7 8
//