MassBank Record: MSBNK-RIKEN_IMS-LQA00340
ACCESSION: MSBNK-RIKEN_IMS-LQA00340
RECORD_TITLE: PI(18:0/15-HEPE); 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$NAME: PI(18:0/15-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C47H81O14P
CH$EXACT_MASS: 900.536397
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CC
CH$IUPAC: InChI=1S/C47H81O14P/c1-3-5-7-9-10-11-12-13-14-15-16-20-23-26-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-24-21-18-17-19-22-25-29-33-38(48)32-28-8-6-4-2/h6,8,17,19,21,24-25,28-29,32,38-39,42-48,51-55H,3-5,7,9-16,18,20,22-23,26-27,30-31,33-37H2,1-2H3,(H,56,57)/b8-6-,19-17-,24-21-,29-25-,32-28+
CH$LINK: INCHIKEY
JRJCMSURBCBLIG-VVIVMGLJSA-N
CH$LINK: PUBCHEM
CID:134742052
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 899.5291178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0020000090-c6983159cc5986d6049f
PK$NUM_PEAK: 926
PK$PEAK: m/z int. rel.int.
78.95688 51 3
78.95813 112 7
78.95939 71 4
78.96064 133 8
78.9619 82 5
78.96315 143 9
78.9644 71 4
78.96566 71 4
78.96691 41 3
78.96816 41 3
78.96942 31 2
78.97067 20 1
78.97443 20 1
96.96738 20 1
96.97155 31 2
96.97294 31 2
96.97432 41 3
97.06605 31 2
97.07022 31 2
107.0831 20 1
107.0845 31 2
121.0659 20 1
121.1001 61 4
121.1016 31 2
121.1032 51 3
121.1063 20 1
121.1078 20 1
121.1156 20 1
131.091 20 1
134.987 20 1
134.9902 20 1
137.0934 20 1
141.0971 20 1
147.1148 41 3
147.1165 41 3
147.1182 31 2
147.1199 20 1
147.125 20 1
149.1273 20 1
149.1342 20 1
150.9836 21 1
152.984 31 2
152.9858 31 2
152.9875 51 3
152.9892 82 5
152.991 133 8
152.9927 134 8
152.9945 145 9
152.9962 124 8
152.998 145 9
152.9997 134 8
153.0015 145 9
153.0032 72 4
153.005 20 1
153.0067 11 1
153.0102 21 1
153.0119 31 2
158.9591 20 1
163.1527 31 2
175.1299 20 1
175.1373 20 1
175.1392 41 3
175.1411 51 3
175.1429 71 4
175.1448 61 4
175.1467 184 11
175.1485 102 6
175.1504 133 8
175.1523 133 8
175.1541 122 7
175.156 92 6
175.1579 71 4
175.1597 31 2
175.1616 20 1
177.0847 20 1
183.1192 20 1
191.1092 20 1
195.1425 20 1
201.1524 20 1
201.1584 31 2
201.1604 51 3
201.1624 61 4
201.1644 31 2
201.1684 31 2
201.1704 20 1
201.1725 71 4
203.1304 20 1
203.1364 20 1
203.1384 41 3
203.1425 41 3
203.1445 20 1
203.1465 20 1
203.1485 31 2
203.1505 31 2
203.1525 31 2
203.1545 20 1
205.1221 20 1
209.2632 20 1
215.4064 21 1
218.4592 31 2
218.4634 21 1
218.4717 21 1
218.6657 21 1
219.1083 21 1
219.1208 52 3
219.1229 31 2
219.125 125 8
219.1271 63 4
219.1292 231 14
219.1313 221 14
219.1334 336 21
219.1354 497 31
219.1375 496 30
219.1396 508 31
219.1417 391 24
219.1438 485 30
219.1459 285 17
219.148 190 12
219.1501 191 12
219.1521 74 5
219.1542 64 4
219.1584 53 3
219.1605 53 3
219.1668 11 1
219.1689 11 1
220.1371 11 1
220.1413 11 1
220.1434 20 1
220.1454 11 1
220.1496 31 2
221.1431 20 1
221.1452 31 2
221.1536 31 2
221.1557 20 1
221.1578 41 3
221.1599 20 1
222.9828 20 1
222.9849 20 1
222.987 41 3
222.9892 82 5
222.9913 112 7
222.9934 112 7
222.9955 71 4
222.9976 265 16
222.9997 194 12
223.0018 235 14
223.0039 245 15
223.006 153 9
223.0081 31 2
223.0102 82 5
223.0123 92 6
223.0144 31 2
223.0166 31 2
223.0187 20 1
223.0208 20 1
229.122 31 2
239.1849 21 1
240.2575 43 3
240.2663 21 1
240.2969 22 1
240.2991 22 1
240.9819 22 1
240.9863 12 1
240.9885 12 1
240.9929 79 5
240.9951 92 6
240.9973 258 16
240.9995 430 26
241.0017 722 44
241.0039 906 56
241.006 1365 84
241.0082 1430 88
241.0104 1821 112
241.0126 1712 105
241.0148 1548 95
241.017 1358 83
241.0192 1042 64
241.0214 502 31
241.0236 491 30
241.0258 239 15
241.028 196 12
241.0301 46 3
241.0323 12 1
241.0345 35 2
241.0367 46 3
241.0389 33 2
241.0411 23 1
241.0433 23 1
241.1024 12 1
241.7294 12 1
241.8764 11 1
242.0059 20 1
242.0213 22 1
247.1184 20 1
247.1228 51 3
247.1273 41 3
247.1295 41 3
247.1317 41 3
247.1339 92 6
247.1362 51 3
247.1384 92 6
247.1406 51 3
247.1428 31 2
247.145 41 3
247.1472 20 1
247.1495 20 1
248.1242 20 1
248.1264 20 1
248.1286 20 1
248.1309 61 4
248.1331 51 3
248.1353 92 6
248.1375 61 4
248.1398 153 9
248.142 133 8
248.1442 184 11
248.1464 133 8
248.1486 143 9
248.1509 82 5
248.1531 51 3
249.5375 21 1
252.5802 21 1
253.1928 21 1
255.0281 21 1
255.1926 31 2
255.1949 61 4
255.1971 73 4
255.1994 136 8
255.2017 282 17
255.2039 275 17
255.2062 303 19
255.2084 380 23
255.2107 371 23
255.2129 508 31
255.2152 371 23
255.2174 371 23
255.2197 307 19
255.222 414 25
255.2242 139 9
255.2265 63 4
255.2287 105 6
255.231 32 2
255.2332 32 2
255.2355 11 1
255.24 31 2
256.2125 11 1
256.2215 21 1
259.0093 41 3
259.0115 92 6
259.0138 112 7
259.0161 102 6
259.0184 102 6
259.0206 173 11
259.0229 143 9
259.0252 133 8
259.0274 82 5
259.0297 173 11
259.032 82 5
259.0343 112 7
259.0365 20 1
259.0388 20 1
259.0433 20 1
273.2025 20 1
273.2071 20 1
273.2118 41 3
273.2141 31 2
273.2165 20 1
273.2188 20 1
273.2211 20 1
273.2234 20 1
273.2258 31 2
273.2281 31 2
273.2304 20 1
273.2328 20 1
280.1304 21 1
282.3736 31 2
282.3854 22 1
282.3949 44 3
282.9453 22 1
283.2373 11 1
283.2397 44 3
283.242 99 6
283.2444 110 7
283.2468 200 12
283.2492 384 24
283.2516 521 32
283.2539 647 40
283.2563 1018 62
283.2587 1175 72
283.261 1585 97
283.2634 1527 94
283.2658 1401 86
283.2682 1649 101
283.2705 1221 75
283.2729 923 57
283.2753 615 38
283.2777 411 25
283.28 239 15
283.2824 228 14
283.2848 127 8
283.2872 91 6
283.2896 47 3
283.2919 35 2
283.2943 34 2
283.2967 22 1
283.299 11 1
283.3014 12 1
283.3394 12 1
283.5746 11 1
283.6364 11 1
284.2569 31 2
284.2593 20 1
284.2617 20 1
284.2641 61 4
284.2664 31 2
284.2712 31 2
284.2807 20 1
297.0218 51 3
297.0242 41 3
297.0267 92 6
297.0291 82 5
297.0316 133 8
297.034 133 8
297.0364 173 11
297.0388 173 11
297.0413 153 9
297.0437 184 11
297.0461 133 8
297.0486 92 6
297.051 61 4
297.0534 71 4
297.0558 62 4
298.0489 21 1
299.0363 20 1
299.0509 42 3
299.0533 21 1
299.0558 21 1
299.1729 21 1
299.1778 11 1
299.1802 104 6
299.1826 53 3
299.1851 115 7
299.1875 106 7
299.19 284 17
299.1924 264 16
299.1949 339 21
299.1973 444 27
299.1997 436 27
299.2022 512 31
299.2046 489 30
299.2071 372 23
299.2095 406 25
299.2119 170 10
299.2144 182 11
299.2168 127 8
299.2193 180 11
299.2217 43 3
299.2242 43 3
299.2314 11 1
299.2339 20 1
299.2388 11 1
300.1157 11 1
300.1988 20 1
300.343 11 1
315.021 20 1
315.0235 20 1
315.026 20 1
315.031 20 1
315.0335 31 2
315.036 41 3
315.0385 71 4
315.041 71 4
315.0435 82 5
315.046 133 8
315.0485 153 9
315.051 51 3
315.0535 102 6
315.056 92 6
315.0585 51 3
315.061 20 1
315.2113 20 1
315.527 21 1
316.0661 22 1
316.2242 20 1
316.2367 22 1
316.2568 20 1
316.4048 22 1
316.9949 22 1
317.1733 21 1
317.1783 11 1
317.1834 36 2
317.1859 34 2
317.1884 91 6
317.1909 238 15
317.1934 275 17
317.196 466 29
317.1985 637 39
317.201 698 43
317.2035 1098 67
317.206 1512 93
317.2085 1409 86
317.211 1974 121
317.2135 1607 99
317.216 1890 116
317.2185 1572 96
317.2211 1060 65
317.2236 794 49
317.2261 727 45
317.2286 383 24
317.2311 247 15
317.2336 210 13
317.2361 140 9
317.2386 143 9
317.2412 36 2
317.2437 46 3
317.2462 48 3
317.2512 12 1
317.2789 12 1
317.2889 12 1
318.212 20 1
318.2145 11 1
318.222 20 1
318.2245 20 1
321.791 12 1
332.4527 20 1
357.0568 20 1
357.0648 20 1
371.0608 20 1
371.0717 31 2
371.0771 20 1
371.088 21 1
417.9423 21 1
417.9711 21 1
419.1749 21 1
419.1835 21 1
419.2153 21 1
419.2211 41 3
419.224 63 4
419.2298 53 3
419.2326 182 11
419.2355 171 10
419.2384 213 13
419.2413 303 19
419.2442 407 25
419.2471 462 28
419.25 549 34
419.2529 571 35
419.2558 615 38
419.2586 486 30
419.2615 572 35
419.2644 528 32
419.2673 462 28
419.2702 324 20
419.2731 270 17
419.276 237 15
419.2789 75 5
419.2818 85 5
419.2846 32 2
419.2875 65 4
419.2904 32 2
419.2962 22 1
419.2991 43 3
420.2473 20 1
420.2617 11 1
420.2675 20 1
437.2442 20 1
437.2471 31 2
437.2501 41 3
437.256 41 3
437.2589 31 2
437.2619 71 4
437.2648 71 4
437.2678 41 3
437.2707 51 3
437.2737 31 2
437.2766 51 3
437.2796 61 4
437.2825 41 3
437.2855 82 5
437.2943 20 1
441.6513 21 1
453.1682 20 1
453.1712 41 3
453.1772 21 1
453.1832 113 7
453.1862 113 7
453.1892 165 10
453.1922 278 17
453.1952 217 13
453.1982 300 18
453.2012 270 17
453.2043 269 17
453.2072 216 13
453.2102 394 24
453.2133 156 10
453.2162 135 8
453.2193 156 10
453.2223 176 11
453.2253 103 6
453.2283 123 8
453.2313 72 4
453.2343 51 3
453.2373 31 2
453.2403 41 3
453.2673 20 1
463.1435 20 1
465.1528 20 1
471.2221 20 1
471.2252 20 1
479.2872 31 2
493.279 20 1
501.7795 20 1
504.5964 20 1
507.3068 20 1
507.31 20 1
519.1882 20 1
519.8378 20 1
525.2564 20 1
525.2791 31 2
525.2985 20 1
525.3082 20 1
547.2052 20 1
579.4379 20 1
579.4786 21 1
579.4888 31 2
580.7122 20 1
581.1884 21 1
581.2462 42 3
581.2563 31 2
581.2632 83 5
581.2665 42 3
581.27 64 4
581.2734 86 5
581.2768 98 6
581.2802 130 8
581.2836 229 14
581.287 173 11
581.2904 373 23
581.2938 391 24
581.2972 557 34
581.3006 449 28
581.304 605 37
581.3074 660 41
581.3108 769 47
581.3142 516 32
581.3176 493 30
581.321 646 40
581.3244 613 38
581.3278 538 33
581.3312 329 20
581.3346 230 14
581.338 241 15
581.3414 228 14
581.3448 108 7
581.3482 87 5
581.3516 55 3
581.355 65 4
581.3584 11 1
581.3618 11 1
581.3652 21 1
581.3686 21 1
581.9675 11 1
582.2875 20 1
582.3011 20 1
582.308 20 1
582.325 51 3
582.3455 11 1
587.3717 20 1
587.3956 20 1
592.5706 20 1
597.2924 41 3
598.3066 21 1
598.6276 21 1
599.27 21 1
599.2769 62 4
599.2803 20 1
599.2838 61 4
599.2872 124 8
599.2906 103 6
599.2941 207 13
599.2975 168 10
599.301 136 8
599.3044 105 6
599.3079 303 19
599.3114 241 15
599.3148 263 16
599.3183 335 21
599.3217 378 23
599.3252 325 20
599.3287 317 19
599.3321 253 16
599.3356 242 15
599.3391 211 13
599.3425 200 12
599.3459 148 9
599.3494 82 5
599.3528 73 4
599.3563 63 4
599.3597 42 3
599.3632 53 3
599.3666 31 2
599.3701 31 2
599.3735 20 1
599.377 31 2
599.3805 20 1
599.3943 22 1
600.3204 20 1
613.3789 21 1
615.2043 20 1
615.2114 20 1
615.2148 72 4
615.2184 21 1
615.2219 104 6
615.2253 103 6
615.2289 62 4
615.2324 115 7
615.2358 199 12
615.2394 126 8
615.2429 200 12
615.2463 189 12
615.2499 421 26
615.2534 214 13
615.2568 268 16
615.2604 213 13
615.2639 232 14
615.2673 138 8
615.2709 189 12
615.2744 126 8
615.2778 188 12
615.2814 143 9
615.2849 144 9
615.2883 61 4
615.2919 41 3
615.2989 72 4
615.3024 31 2
615.3163 20 1
616.3107 21 1
633.246 20 1
633.2496 20 1
633.2531 41 3
633.2567 41 3
633.2603 20 1
633.2638 20 1
633.2673 31 2
633.2709 31 2
633.2744 31 2
633.2816 20 1
633.2851 31 2
633.2922 20 1
633.2957 20 1
633.3099 20 1
641.3995 20 1
653.3072 20 1
653.3288 20 1
653.3396 20 1
653.3685 20 1
707.3594 31 2
707.3669 20 1
707.3745 41 3
707.3782 20 1
707.382 51 3
707.3857 31 2
707.3895 20 1
707.4007 41 3
707.4045 20 1
707.4082 20 1
707.4195 20 1
721.3616 20 1
721.3843 41 3
721.3957 20 1
721.3995 20 1
721.4222 41 3
722.3776 20 1
722.4193 20 1
737.4308 20 1
737.4347 20 1
737.4462 20 1
737.45 31 2
737.4539 20 1
737.4577 31 2
737.4615 51 3
737.4653 20 1
737.4692 71 4
737.473 92 6
737.4769 20 1
737.4807 71 4
737.4845 20 1
737.4883 41 3
737.4922 41 3
737.496 31 2
737.4998 20 1
737.5075 51 3
737.5114 20 1
737.519 41 3
737.5343 20 1
747.3649 51 3
747.3688 51 3
747.3726 31 2
747.3803 31 2
747.3842 31 2
747.388 41 3
747.3919 41 3
747.3958 133 8
747.3996 102 6
747.4034 92 6
747.4073 82 5
747.4112 153 9
747.415 112 7
747.4189 102 6
747.4227 122 7
747.4266 61 4
747.4305 112 7
747.4343 41 3
747.4382 41 3
747.442 61 4
747.4459 31 2
747.4498 51 3
747.4536 31 2
747.4691 20 1
748.4028 20 1
748.4144 31 2
748.4376 20 1
748.4415 31 2
750.3959 20 1
750.4153 20 1
760.5178 20 1
761.4013 20 1
761.4169 20 1
774.4606 20 1
776.4173 31 2
787.4092 20 1
787.4132 31 2
787.4172 20 1
787.433 20 1
787.4449 31 2
787.4528 41 3
787.4647 31 2
801.4116 20 1
801.4276 20 1
801.4356 41 3
801.4396 20 1
801.4436 20 1
801.4476 61 4
801.4595 51 3
801.4675 20 1
801.4716 41 3
801.4835 41 3
801.4955 20 1
801.4995 20 1
802.4905 20 1
829.4208 20 1
829.429 20 1
829.4452 20 1
829.4574 20 1
829.4614 20 1
829.4655 31 2
829.4777 20 1
830.4207 20 1
830.4532 31 2
830.4573 20 1
830.4614 31 2
830.4655 20 1
830.4695 51 3
830.4736 31 2
830.4777 20 1
830.4858 41 3
830.494 20 1
881.5247 20 1
896.6197 20 1
896.6281 20 1
896.6366 20 1
896.6408 31 2
896.6535 20 1
896.6577 20 1
896.6619 92 6
896.6662 51 3
896.6704 41 3
896.6746 31 2
896.6788 51 3
896.683 82 5
896.6873 82 5
896.6915 71 4
896.6957 122 7
896.7 82 5
896.7042 92 6
896.7084 82 5
896.7126 92 6
896.7169 102 6
896.7211 82 5
896.7253 92 6
896.7296 71 4
896.7338 71 4
896.738 31 2
896.7422 61 4
896.7465 51 3
896.7507 51 3
896.7549 31 2
896.7676 61 4
896.7718 20 1
896.7803 20 1
896.7845 31 2
896.8056 20 1
896.8478 20 1
896.8521 20 1
898.2344 20 1
898.5135 20 1
898.5219 20 1
899.148 20 1
899.2157 20 1
899.2284 20 1
899.2834 20 1
899.3342 20 1
899.3638 20 1
899.368 49 3
899.3807 57 3
899.4315 31 2
899.4695 298 18
899.4738 426 26
899.478 675 41
899.4822 771 47
899.4865 1350 83
899.4907 1895 116
899.4949 2567 158
899.4992 3966 243
899.5034 4923 302
899.5076 7018 431
899.5119 10796 663
899.5161 12835 788
899.5203 12592 773
899.5246 15032 923
899.5288 13391 822
899.533 13068 802
899.5373 14315 879
899.5415 16275 999
899.5457 14718 903
899.55 15472 950
899.5542 13616 836
899.5584 10073 618
899.5627 5933 364
899.5669 4815 296
899.5711 2944 181
899.5754 1381 85
899.5796 841 52
899.5838 649 40
899.5881 389 24
899.5923 316 19
899.5965 182 11
899.6008 96 6
899.605 29 2
899.6092 97 6
899.6219 29 2
899.6262 29 2
899.6389 29 2
899.8251 27 2
899.9901 42 3
899.9986 36 2
900.0494 20 1
900.0706 43 3
900.0917 20 1
900.1637 31 2
900.1933 20 1
900.4389 31 2
900.4473 20 1
900.46 20 1
900.4643 41 3
900.4685 20 1
900.4728 82 5
900.477 64 4
900.4812 64 4
900.4855 85 5
900.4897 64 4
900.4939 120 7
900.4982 173 11
900.5024 238 15
900.5066 264 16
900.5109 307 19
900.5151 429 26
900.5193 475 29
900.5236 552 34
900.5278 417 26
900.532 507 31
900.5363 665 41
900.5405 553 34
900.5447 618 38
900.549 563 35
900.5532 484 30
900.5574 462 28
900.5616 464 28
900.5659 407 25
900.5701 394 24
900.5743 273 17
900.5786 217 13
900.5828 120 7
900.5871 99 6
900.5913 66 4
900.5955 120 7
900.5998 22 1
900.604 33 2
900.6082 22 1
900.6125 33 2
900.6167 20 1
900.6337 20 1
900.6421 20 1
900.6633 11 1
900.8538 20 1
900.8962 20 1
901.0021 20 1
901.1292 20 1
901.4214 20 1
901.5062 20 1
901.6248 20 1
901.7391 20 1
902.4511 20 1
902.7648 20 1
902.9514 20 1
904.0116 20 1
904.9155 20 1
905.5438 20 1
905.9641 20 1
906.1935 20 1
908.1781 20 1
908.361 20 1
910.067 20 1
913.5053 20 1
920.7437 20 1
946.5592 20 1
//
