MassBank Record: MSBNK-RIKEN_IMS-LQA00347
ACCESSION: MSBNK-RIKEN_IMS-LQA00347
RECORD_TITLE: PI(18:0/20-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$NAME: PI(18:0/20-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C49H83O14P
CH$EXACT_MASS: 926.552047
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C49H83O14P/c1-3-5-6-7-8-9-10-11-14-18-21-24-27-30-33-36-42(51)60-38-41(39-61-64(58,59)63-49-47(56)45(54)44(53)46(55)48(49)57)62-43(52)37-34-31-28-25-22-19-16-13-12-15-17-20-23-26-29-32-35-40(50)4-2/h12-13,17,19-20,22,26,28-29,31-32,35,40-41,44-50,53-57H,3-11,14-16,18,21,23-25,27,30,33-34,36-39H2,1-2H3,(H,58,59)/b13-12-,20-17-,22-19-,29-26-,31-28-,35-32+
CH$LINK: INCHIKEY
SFHPKUIHTCHEEP-UFTQRRPSSA-N
CH$LINK: PUBCHEM
CID:134766393
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 925.5447679
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0010000009-42deb51cb2e060f646e5
PK$NUM_PEAK: 735
PK$PEAK: m/z int. rel.int.
78.95384 10 1
78.95509 20 2
78.95635 10 1
78.9576 10 1
78.95886 36 4
78.96011 36 4
78.96136 56 6
78.96262 51 5
78.96387 15 2
78.96512 46 5
78.96763 15 2
78.96889 10 1
93.07058 10 1
93.07331 10 1
96.96961 10 1
96.971 10 1
96.97239 15 2
96.97517 10 1
107.084 10 1
107.0854 15 2
107.0913 10 1
119.0956 10 1
121.0995 15 2
121.1011 10 1
121.1042 10 1
121.1057 10 1
121.1073 10 1
133.1013 15 2
133.1045 10 1
133.1094 10 1
135.111 10 1
135.1143 15 2
135.1159 10 1
135.1176 10 1
135.1209 10 1
135.1225 10 1
142.3665 10 1
143.0879 10 1
147.1245 10 1
152.9852 10 1
152.987 10 1
152.9887 31 3
152.9904 41 4
152.9922 61 6
152.9939 82 8
152.9957 61 6
152.9974 61 6
152.9992 66 7
153.0009 56 6
153.0027 36 4
153.0044 20 2
153.0061 15 2
153.0114 10 1
159.1116 10 1
159.1152 10 1
159.7066 10 1
161.1309 10 1
171.0012 10 1
171.0086 10 1
171.112 10 1
173.1297 10 1
173.1334 15 2
175.1461 10 1
187.1367 10 1
187.1406 20 2
187.1425 15 2
187.1444 25 3
187.1464 36 4
187.1483 20 2
187.1502 25 3
187.1522 46 5
187.1541 20 2
187.1579 10 1
187.1599 10 1
187.1637 10 1
188.3063 10 1
189.1592 10 1
189.1611 36 4
189.1689 10 1
207.1372 10 1
215.1761 10 1
215.1844 10 1
222.9866 15 2
222.9887 36 4
222.9908 41 4
222.9929 56 6
222.995 82 8
222.9971 66 7
222.9992 97 10
223.0013 56 6
223.0034 92 9
223.0055 51 5
223.0076 41 4
223.0097 36 4
223.0118 36 4
223.0139 10 1
223.0161 31 3
227.1693 15 2
227.1715 20 2
227.1736 15 2
227.1757 41 4
227.1779 31 3
227.1821 10 1
227.1842 25 3
227.1864 20 2
231.1421 10 1
240.2505 10 1
240.2592 21 2
240.2614 10 1
240.4692 10 1
240.5764 11 1
240.7472 11 1
240.9859 10 1
240.9924 62 6
240.9946 132 13
240.9968 126 13
240.999 218 22
241.0012 337 34
241.0034 396 40
241.0056 558 57
241.0078 576 58
241.0099 608 62
241.0121 845 86
241.0143 721 73
241.0165 624 63
241.0187 542 55
241.0209 322 33
241.0231 177 18
241.0253 92 9
241.0275 113 11
241.0297 38 4
241.0318 32 3
241.034 38 4
241.1743 21 2
241.1765 20 2
241.1786 11 1
241.1808 25 3
241.183 84 9
241.1852 49 5
241.1874 150 15
241.1896 55 6
241.1918 91 9
241.194 156 16
241.1962 104 11
241.1984 115 12
241.2006 117 12
241.2027 138 14
241.2049 41 4
241.2071 36 4
241.2093 25 3
241.2137 15 2
241.9901 10 1
242.2008 15 2
245.1832 10 1
245.1898 10 1
245.1942 15 2
245.2008 15 2
247.1667 10 1
258.9997 15 2
259.0066 15 2
259.0088 10 1
259.0111 31 3
259.0134 15 2
259.0156 56 6
259.0179 66 7
259.0202 56 6
259.0225 41 4
259.0247 41 4
259.027 66 7
259.0293 51 5
259.0315 25 3
259.0338 15 2
259.0361 15 2
259.052 10 1
259.0588 15 2
259.1633 10 1
265.1923 10 1
271.1791 10 1
271.1931 15 2
271.214 10 1
281.2055 10 1
281.2079 10 1
281.2102 36 4
281.2126 51 5
281.2149 76 8
281.2173 117 12
281.2197 189 19
281.222 163 17
281.2244 209 21
281.2268 224 23
281.2291 260 26
281.2315 178 18
281.2339 173 18
281.2362 122 12
281.2386 117 12
281.241 66 7
281.2433 46 5
281.2457 36 4
281.2481 36 4
281.2504 15 2
281.2552 10 1
281.2623 10 1
282.3755 10 1
282.3779 10 1
282.385 10 1
282.3874 16 2
282.7787 10 1
282.8049 10 1
283.0185 11 1
283.1656 10 1
283.2345 10 1
283.2393 26 3
283.2416 37 4
283.244 110 11
283.2464 137 14
283.2487 128 13
283.2511 207 21
283.2535 313 32
283.2559 417 42
283.2582 533 54
283.2606 609 62
283.263 536 54
283.2654 530 54
283.2677 541 55
283.2701 524 53
283.2725 407 41
283.2749 294 30
283.2773 202 20
283.2796 171 17
283.282 69 7
283.2844 91 9
283.2867 27 3
283.2891 37 4
283.2915 11 1
283.2939 32 3
284.2541 10 1
284.266 20 2
284.2684 31 3
284.2732 20 2
285.166 25 3
285.1683 25 3
285.1707 51 5
285.1731 31 3
285.1755 66 7
285.1779 112 11
285.1802 82 8
285.1826 92 9
285.185 107 11
285.1874 122 12
285.1898 107 11
285.1922 117 12
285.1945 97 10
285.1969 56 6
285.1993 31 3
285.2017 25 3
285.2065 20 2
285.2089 10 1
287.1996 10 1
297.019 15 2
297.0214 15 2
297.0238 15 2
297.0263 20 2
297.0287 31 3
297.0311 36 4
297.0336 71 7
297.036 76 8
297.0384 51 5
297.0409 76 8
297.0433 82 8
297.0457 36 4
297.0482 25 3
297.0506 31 3
297.053 20 2
298.3214 10 1
299.2115 10 1
299.2189 25 3
299.2213 56 6
299.2238 61 6
299.2262 46 5
299.2286 158 16
299.231 163 17
299.2335 148 15
299.2359 194 20
299.2384 153 16
299.2408 173 18
299.2433 102 10
299.2457 87 9
299.2481 82 8
299.2506 56 6
299.253 61 6
299.2555 25 3
299.2579 25 3
299.2603 10 1
299.2628 10 1
299.275 10 1
315.0306 10 1
315.0356 15 2
315.0381 20 2
315.0406 41 4
315.0431 71 7
315.0456 41 4
315.0481 31 3
315.0506 20 2
315.0531 46 5
315.0557 41 4
315.0581 15 2
315.0607 25 3
315.0632 20 2
315.0707 10 1
317.2106 15 2
325.1887 10 1
325.1912 10 1
325.1938 10 1
325.1963 36 4
325.1989 51 5
325.2014 56 6
325.2039 117 12
325.2065 102 10
325.209 184 19
325.2116 138 14
325.2141 173 18
325.2167 117 12
325.2192 214 22
325.2218 173 18
325.2243 153 16
325.2268 122 12
325.2294 66 7
325.2319 51 5
325.2345 61 6
325.237 36 4
325.2396 15 2
325.2447 20 2
326.61 10 1
338.7151 10 1
342.1672 10 1
342.1776 10 1
342.9611 10 1
343.1911 10 1
343.1937 16 2
343.1963 21 2
343.1989 31 3
343.2042 79 8
343.2068 115 12
343.2094 180 18
343.212 218 22
343.2146 234 24
343.2172 331 34
343.2198 513 52
343.2225 496 50
343.2251 491 50
343.2277 491 50
343.2303 539 55
343.2329 475 48
343.2355 486 49
343.2381 368 37
343.2408 310 31
343.2434 182 18
343.246 155 16
343.2486 91 9
343.2512 54 5
343.2538 48 5
343.2564 32 3
343.2591 10 1
343.2617 26 3
343.2643 10 1
344.2165 10 1
344.2217 10 1
344.2348 16 2
344.2374 10 1
357.0591 10 1
419.1689 10 1
419.2267 31 3
419.2296 88 9
419.2325 41 4
419.2354 36 4
419.2382 94 10
419.2411 171 17
419.244 161 16
419.2469 234 24
419.2498 218 22
419.2527 254 26
419.2556 218 22
419.2585 280 28
419.2614 224 23
419.2642 295 30
419.2671 207 21
419.27 197 20
419.2729 88 9
419.2758 103 10
419.2787 52 5
419.2816 36 4
419.2845 31 3
419.2874 31 3
419.2902 15 2
420.2674 10 1
420.2731 15 2
420.2905 10 1
422.7238 10 1
437.244 10 1
437.2558 10 1
437.2588 25 3
437.2617 31 3
437.2647 15 2
437.2676 36 4
437.2706 31 3
437.2735 36 4
437.2794 10 1
437.2824 10 1
437.2853 20 2
477.7161 10 1
479.1821 25 3
479.1852 10 1
479.1914 10 1
479.1945 15 2
479.1976 20 2
479.2007 71 7
479.2037 61 6
479.2068 66 7
479.2099 61 6
479.213 56 6
479.2161 51 5
479.2192 71 7
479.2223 92 9
479.2254 71 7
479.2285 71 7
479.2315 102 10
479.2346 61 6
479.2377 25 3
479.2408 51 5
479.2439 25 3
479.247 25 3
479.2501 10 1
479.2532 20 2
479.2563 20 2
507.2909 10 1
510.6013 10 1
516.0551 10 1
523.8636 10 1
525.2758 10 1
537.43 10 1
542.9788 10 1
543.5905 10 1
547.0105 10 1
551.4315 10 1
578.8845 10 1
579.472 10 1
579.4957 10 1
580.335 10 1
580.7906 10 1
581.2633 15 2
581.2667 20 2
581.2735 77 8
581.2769 82 8
581.2803 119 12
581.2838 104 11
581.2871 89 9
581.2905 135 14
581.2939 162 16
581.2973 283 29
581.3007 286 29
581.3041 257 26
581.3076 324 33
581.3109 304 31
581.3143 272 28
581.3177 257 26
581.3212 229 23
581.3245 172 17
581.3279 177 18
581.3314 177 18
581.3348 115 12
581.3381 78 8
581.3416 82 8
581.345 51 5
581.3484 31 3
581.3517 46 5
581.3552 25 3
581.3586 25 3
582.2911 10 1
582.3115 10 1
582.3218 10 1
582.332 10 1
582.3354 10 1
599.2667 10 1
599.2701 15 2
599.277 15 2
599.2805 20 2
599.2839 15 2
599.2874 41 4
599.2908 36 4
599.2943 25 3
599.2977 71 7
599.3012 87 9
599.3047 97 10
599.3081 82 8
599.3116 112 11
599.315 117 12
599.3185 163 17
599.322 163 17
599.3254 153 16
599.3289 112 11
599.3323 133 13
599.3358 168 17
599.3392 122 12
599.3427 82 8
599.3461 82 8
599.3495 76 8
599.353 36 4
599.3565 25 3
599.3599 31 3
599.3634 25 3
599.3703 15 2
603.4984 10 1
639.2718 10 1
641.2104 10 1
641.2247 10 1
641.2318 15 2
641.2354 20 2
641.239 10 1
641.2426 25 3
641.2461 56 6
641.2497 31 3
641.2532 46 5
641.2568 82 8
641.2604 41 4
641.264 61 6
641.2675 107 11
641.2711 138 14
641.2747 76 8
641.2783 122 12
641.2819 87 9
641.2854 97 10
641.289 87 9
641.2925 92 9
641.2961 61 6
641.2997 76 8
641.3033 31 3
641.3068 36 4
641.3104 31 3
641.314 10 1
641.3176 25 3
641.3212 15 2
641.3247 10 1
642.272 15 2
642.2934 10 1
642.297 15 2
659.2608 10 1
659.2644 15 2
659.268 15 2
659.2717 10 1
659.2825 10 1
659.2861 10 1
659.2897 20 2
659.2934 10 1
659.297 25 3
659.3007 15 2
659.3043 10 1
659.3079 10 1
659.3224 10 1
693.1642 15 2
763.4785 10 1
763.4863 31 3
763.4902 25 3
763.4941 20 2
763.498 25 3
763.5058 10 1
763.5097 15 2
763.5135 15 2
763.5175 10 1
763.5214 10 1
763.5331 15 2
763.537 15 2
763.5409 10 1
922.5438 10 1
922.5652 10 1
922.5738 15 2
922.5781 20 2
922.5823 15 2
922.5952 41 4
922.6038 10 1
922.6081 41 4
922.6124 10 1
922.6166 51 5
922.6209 20 2
922.6252 31 3
922.6295 20 2
922.6338 41 4
922.6381 51 5
922.6423 51 5
922.6467 51 5
922.6509 41 4
922.6552 56 6
922.6595 36 4
922.6638 15 2
922.6681 56 6
922.6724 56 6
922.6766 15 2
922.6938 10 1
922.6981 10 1
922.7067 10 1
922.7109 15 2
922.7152 10 1
922.7324 10 1
922.741 10 1
922.7452 10 1
922.8352 10 1
923.6884 10 1
923.9929 10 1
924.3661 10 1
924.4776 10 1
924.5848 10 1
924.6449 10 1
924.7136 10 1
924.9152 10 1
925.1856 10 1
925.2843 10 1
925.3444 15 2
925.3616 10 1
925.3658 15 2
925.3873 36 4
925.4045 10 1
925.426 20 2
925.4346 10 1
925.4388 15 2
925.4517 15 2
925.456 10 1
925.4775 129 13
925.4818 255 26
925.486 313 32
925.4904 429 43
925.4946 551 56
925.4989 802 81
925.5032 1312 133
925.5075 1478 150
925.5118 2364 240
925.5161 3164 321
925.5204 4223 428
925.5247 5160 523
925.529 6006 609
925.5333 6729 682
925.5375 8189 830
925.5419 8668 879
925.5461 9213 934
925.5504 9045 917
925.5547 8976 910
925.559 9836 997
925.5633 9856 999
925.5676 8964 909
925.5719 8457 857
925.5762 7197 729
925.5805 5367 544
925.5848 4309 437
925.5891 2728 277
925.5934 2139 217
925.5977 1564 159
925.6019 930 94
925.6063 624 63
925.6105 390 40
925.6148 227 23
925.6191 137 14
925.6234 103 10
925.6277 63 6
925.632 51 5
925.6363 23 2
925.6406 47 5
925.6449 17 2
925.6492 12 1
925.9926 10 1
926.0441 10 1
926.0656 10 1
926.0956 13 1
926.1 10 1
926.1171 10 1
926.1386 10 1
926.2073 10 1
926.4564 15 2
926.465 10 1
926.4778 15 2
926.4822 20 2
926.4865 20 2
926.4907 10 1
926.4951 62 6
926.4993 156 16
926.5036 77 8
926.5079 114 12
926.5122 152 15
926.5165 142 14
926.5208 144 15
926.5251 164 17
926.5294 144 15
926.5337 235 24
926.538 262 27
926.5423 310 31
926.5466 337 34
926.5509 331 34
926.5552 384 39
926.5594 308 31
926.5638 285 29
926.5681 327 33
926.5723 305 31
926.5767 300 30
926.5809 247 25
926.5853 241 24
926.5895 213 22
926.5938 139 14
926.5981 165 17
926.6024 69 7
926.6067 74 8
926.611 54 5
926.6153 25 3
926.6196 59 6
926.6239 36 4
926.6282 10 1
926.6325 22 2
926.6368 10 1
926.6411 15 2
926.6539 15 2
927.0234 15 2
927.032 10 1
927.2339 10 1
927.5648 10 1
927.5734 10 1
927.9301 10 1
928.2137 10 1
929.4006 10 1
929.5339 10 1
929.7706 10 1
930.6441 10 1
930.7259 10 1
931.6559 10 1
931.8627 10 1
932.4011 10 1
937.181 10 1
938.3995 10 1
938.9917 10 1
950.4103 10 1
//
