MassBank Record: MSBNK-RIKEN_IMS-LQA00338
ACCESSION: MSBNK-RIKEN_IMS-LQA00338
RECORD_TITLE: PI(18:0/14,15-EpETE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PI(18:0/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C47H81O14P
CH$EXACT_MASS: 901.127
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C47H81O14P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-40(48)57-35-37(36-58-62(55,56)61-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)34-30-26-23-20-17-16-18-21-24-28-32-39-38(60-39)31-27-6-4-2/h6,16,18,20,23-24,27-28,37-39,42-47,50-54H,3-5,7-15,17,19,21-22,25-26,29-36H2,1-2H3,(H,55,56)/b18-16-,23-20-,27-6-,28-24-
CH$LINK: INCHIKEY
IGTGYYQCUMMWQN-USROCRQDSA-N
CH$LINK: PUBCHEM
CID:134737943
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-b16e0fd02bb2fef7ee1c
PK$NUM_PEAK: 705
PK$PEAK: m/z int. rel.int.
78.95692 51 4
78.95817 82 7
78.95942 122 10
78.96068 92 7
78.96193 122 10
78.96319 92 7
78.96444 51 4
78.96569 61 5
78.96695 71 6
78.9682 41 3
83.06361 20 2
93.07117 20 2
96.9688 41 3
96.97158 51 4
96.97297 31 3
96.97436 31 3
97.0647 20 2
97.06609 20 2
111.0809 20 2
111.0839 20 2
121.1048 20 2
121.1063 20 2
151.112 20 2
151.6623 21 2
152.9858 41 3
152.9875 61 5
152.9893 112 9
152.991 123 10
152.9928 82 7
152.9945 206 17
152.9963 175 14
152.998 144 12
152.9998 144 12
153.0015 123 10
153.0032 82 7
153.005 31 3
153.0067 31 3
171.0036 20 2
171.0092 20 2
175.1467 31 3
175.1486 92 7
175.1523 41 3
175.1542 31 3
177.0941 31 3
189.1306 20 2
189.1326 20 2
191.1092 20 2
191.1112 20 2
193.1236 20 2
201.1585 31 3
201.1625 41 3
201.1645 20 2
201.1665 20 2
201.1685 31 3
203.1365 20 2
203.1445 31 3
203.1465 31 3
203.1485 20 2
205.1302 20 2
207.1174 20 2
207.1235 31 3
207.1256 82 7
207.1276 112 9
207.1296 61 5
207.1317 143 12
207.1337 122 10
207.1357 194 16
207.1377 224 18
207.1398 255 21
207.1418 347 28
207.1438 255 21
207.1459 153 12
207.1479 41 3
207.1499 71 6
207.152 51 4
207.156 20 2
207.1581 31 3
219.125 31 3
219.1271 31 3
219.1292 31 3
219.1313 51 4
219.1334 31 3
219.1355 133 11
219.1375 92 7
219.1396 133 11
219.1417 82 7
219.1438 133 11
219.1459 51 4
219.148 20 2
219.1501 20 2
219.1522 20 2
219.1564 20 2
220.135 20 2
220.1392 20 2
220.1434 31 3
220.1455 41 3
220.1496 20 2
221.1473 20 2
221.1515 20 2
221.1557 31 3
221.4285 21 2
222.3155 20 2
222.9407 21 2
222.985 31 3
222.9871 83 7
222.9892 72 6
222.9913 165 13
222.9934 175 14
222.9955 248 20
222.9976 330 27
222.9997 258 21
223.0018 248 20
223.0039 382 31
223.006 227 18
223.0081 256 21
223.0103 61 5
223.0124 51 4
223.0145 31 3
223.0166 41 3
223.7061 11 1
235.1238 20 2
235.1303 31 3
235.1325 20 2
235.1347 31 3
235.1368 20 2
235.139 31 3
235.1455 32 3
236.1483 21 2
240.2619 43 3
240.2684 22 2
240.31 22 2
240.5266 21 2
240.9842 21 2
240.9885 11 1
240.9907 89 7
240.9929 45 4
240.9951 111 9
240.9973 146 12
240.9995 382 31
241.0017 604 49
241.0039 999 81
241.0061 1021 83
241.0083 1333 108
241.0105 1543 125
241.0126 1562 127
241.0148 1177 95
241.017 1303 106
241.0192 876 71
241.0214 580 47
241.0236 396 32
241.0258 261 21
241.028 91 7
241.0302 170 14
241.0323 80 6
241.0345 46 4
241.0367 11 1
241.0389 35 3
241.0433 11 1
241.0521 11 1
241.3172 11 1
241.5957 11 1
242.0081 12 1
242.0125 11 1
242.0169 12 1
242.2409 11 1
247.1229 20 2
247.1251 31 3
247.1273 61 5
247.1317 20 2
247.134 51 4
247.1362 31 3
247.1384 31 3
248.1264 31 3
248.1287 20 2
248.1309 41 3
248.1331 31 3
248.1353 82 7
248.1375 122 10
248.1398 71 6
248.142 173 14
248.1442 122 10
248.1464 163 13
248.1487 31 3
248.1509 82 7
248.1531 41 3
248.1553 41 3
248.1575 20 2
248.162 31 3
253.1951 20 2
255.1882 20 2
255.1949 20 2
255.1994 61 5
255.2017 71 6
255.2039 112 9
255.2062 122 10
255.2084 82 7
255.2107 92 7
255.213 112 9
255.2152 122 10
255.2175 112 9
255.2197 61 5
255.222 61 5
255.2242 31 3
255.2287 20 2
257.4471 20 2
259.0093 31 3
259.0116 82 7
259.0139 61 5
259.0161 51 4
259.0184 92 7
259.0207 153 12
259.0229 163 13
259.0252 204 17
259.0275 173 14
259.0297 92 7
259.032 122 10
259.0343 31 3
259.0366 41 3
261.0867 20 2
273.2071 41 3
273.2095 41 3
273.2165 20 2
273.2211 20 2
273.2258 51 4
273.2281 20 2
273.2304 20 2
273.2328 31 3
273.2351 51 4
282.3452 22 2
282.3855 52 4
282.3926 43 3
282.44 22 2
283.2326 43 3
283.2349 11 1
283.2373 45 4
283.2397 32 3
283.2421 90 7
283.2444 202 16
283.2468 314 25
283.2492 359 29
283.2516 486 39
283.2539 801 65
283.2563 966 78
283.2587 1159 94
283.261 1510 122
283.2634 1789 145
283.2658 1627 132
283.2682 1612 131
283.2705 1354 110
283.2729 994 81
283.2753 714 58
283.2777 542 44
283.2801 347 28
283.2824 255 21
283.2848 150 12
283.2872 149 12
283.2896 81 7
283.2919 47 4
283.2943 68 6
283.2967 24 2
283.3038 12 1
283.3703 11 1
283.7695 12 1
284.1166 12 1
284.2664 32 3
284.2736 20 2
297.0218 71 6
297.0243 102 8
297.0267 112 9
297.0291 153 12
297.0316 184 15
297.034 143 12
297.0364 214 17
297.0388 163 13
297.0413 235 19
297.0437 235 19
297.0461 194 16
297.0486 61 5
297.051 71 6
297.0534 31 3
297.0558 51 4
297.0583 20 2
297.0607 20 2
299.1851 51 4
299.1875 82 7
299.19 61 5
299.1924 61 5
299.1949 71 6
299.1973 71 6
299.1997 112 9
299.2022 61 5
299.2046 102 8
299.2071 61 5
299.2095 71 6
299.2119 82 7
299.2144 41 3
299.2168 61 5
299.2193 51 4
299.2217 31 3
315.026 41 3
315.0285 20 2
315.0335 20 2
315.036 31 3
315.0385 61 5
315.041 102 8
315.0435 123 10
315.046 82 7
315.0485 102 8
315.051 82 7
315.0535 71 6
315.056 41 3
315.0585 102 8
315.061 82 7
315.0635 31 3
315.066 31 3
316.0762 21 2
316.2141 21 2
316.2217 21 2
316.2242 21 2
317.1783 21 2
317.1834 20 2
317.1859 41 3
317.1884 74 6
317.1909 94 8
317.1934 170 14
317.196 172 14
317.1985 247 20
317.201 335 27
317.2035 366 30
317.206 615 50
317.2085 529 43
317.211 601 49
317.2135 700 57
317.216 592 48
317.2185 623 50
317.2211 538 44
317.2236 280 23
317.2261 237 19
317.2286 150 12
317.2311 108 9
317.2336 43 3
317.2361 54 4
317.2386 32 3
317.2412 21 2
317.2462 11 1
317.2487 11 1
317.2588 11 1
317.3442 11 1
318.217 20 2
318.2245 20 2
318.2497 11 1
322.9006 21 2
356.4838 20 2
389.1937 20 2
417.2445 21 2
418.6406 21 2
418.9611 21 2
419.0737 21 2
419.2124 21 2
419.2153 21 2
419.2182 11 1
419.2211 53 4
419.224 63 5
419.2268 53 4
419.2297 75 6
419.2326 109 9
419.2355 261 21
419.2384 327 26
419.2413 414 34
419.2442 547 44
419.2471 448 36
419.25 635 51
419.2528 703 57
419.2557 735 60
419.2586 735 60
419.2615 691 56
419.2644 867 70
419.2673 571 46
419.2702 514 42
419.2731 438 35
419.276 306 25
419.2788 131 11
419.2817 99 8
419.2846 99 8
419.2875 99 8
419.2904 22 2
419.2933 33 3
419.2962 43 3
419.328 11 1
420.2444 11 1
420.2502 20 2
420.852 20 2
429.0893 11 1
437.2471 20 2
437.25 61 5
437.253 51 4
437.256 31 3
437.2589 92 7
437.2618 51 4
437.2648 102 8
437.2678 41 3
437.2707 92 7
437.2737 71 6
437.2766 41 3
437.2795 71 6
437.2825 41 3
437.2884 20 2
453.1712 31 3
453.1742 20 2
453.1772 20 2
453.1802 20 2
453.1832 31 3
453.1862 61 5
453.1892 122 10
453.1922 51 4
453.1952 41 3
453.1982 122 10
453.2012 133 11
453.2042 122 10
453.2072 133 11
453.2102 163 13
453.2132 173 14
453.2162 112 9
453.2192 71 6
453.2222 41 3
453.2252 82 7
453.2282 61 5
453.2312 20 2
453.2433 20 2
471.2129 20 2
471.2252 20 2
490.8908 20 2
504.7454 20 2
506.4808 20 2
510.4897 20 2
525.3016 31 3
541.2079 20 2
541.2178 20 2
559.2452 20 2
572.5501 20 2
579.4921 20 2
579.5023 20 2
580.6782 21 2
580.9706 22 2
581.1985 21 2
581.2597 20 2
581.2631 31 3
581.2665 32 3
581.2699 68 6
581.2733 56 5
581.2767 155 13
581.2801 289 23
581.2835 255 21
581.2869 402 33
581.2903 499 40
581.2937 626 51
581.2971 667 54
581.3005 672 54
581.3039 683 55
581.3073 954 77
581.3107 886 72
581.3141 784 63
581.3175 865 70
581.3209 910 74
581.3243 682 55
581.3278 594 48
581.3311 436 35
581.3345 435 35
581.338 312 25
581.3414 157 13
581.3447 123 10
581.3481 112 9
581.3516 79 6
581.355 68 6
581.3618 34 3
581.3652 21 2
581.3685 33 3
581.3754 11 1
582.2977 31 3
582.3215 21 2
582.325 20 2
582.3317 20 2
583.2173 21 2
597.4199 21 2
597.6476 21 2
599.0799 21 2
599.2698 20 2
599.2768 31 3
599.2802 62 5
599.2837 31 3
599.2871 21 2
599.2906 62 5
599.2941 124 10
599.2975 157 13
599.301 241 20
599.3044 220 18
599.3079 220 18
599.3113 209 17
599.3148 200 16
599.3182 240 19
599.3217 231 19
599.3251 365 30
599.3286 220 18
599.332 261 21
599.3355 209 17
599.3389 239 19
599.3424 210 17
599.3458 158 13
599.3493 156 13
599.3528 31 3
599.3597 41 3
599.3631 52 4
599.3666 11 1
599.3701 20 2
600.3342 20 2
615.2043 31 3
615.2148 20 2
615.2183 20 2
615.2218 41 3
615.2253 82 7
615.2288 51 4
615.2323 71 6
615.2358 102 8
615.2393 102 8
615.2428 153 12
615.2463 133 11
615.2498 144 12
615.2533 124 10
615.2568 123 10
615.2603 163 13
615.2638 216 17
615.2673 144 12
615.2708 216 17
615.2743 175 14
615.2778 124 10
615.2813 123 10
615.2848 82 7
615.2883 92 7
615.2918 51 4
615.2953 20 2
615.2988 20 2
615.3023 20 2
633.2388 20 2
633.2424 20 2
633.2566 20 2
633.2637 31 3
633.2673 20 2
633.2708 20 2
633.2744 31 3
633.2779 41 3
633.2814 20 2
633.2921 20 2
633.2957 20 2
671.4782 20 2
737.4537 41 3
737.4614 20 2
737.4652 20 2
737.4691 31 3
737.4805 20 2
737.4844 20 2
737.4882 61 5
737.4921 31 3
737.4958 20 2
737.4997 20 2
737.5112 41 3
739.4897 20 2
896.1633 20 2
896.6322 31 3
896.6364 31 3
896.6575 51 4
896.666 20 2
896.6744 20 2
896.6786 51 4
896.6829 41 3
896.6871 102 8
896.6913 82 7
896.6956 20 2
896.6998 41 3
896.704 71 6
896.7083 71 6
896.7125 102 8
896.7167 51 4
896.7209 31 3
896.7252 61 5
896.7336 61 5
896.7421 31 3
896.7463 20 2
896.7505 20 2
896.759 31 3
896.7632 31 3
896.7716 31 3
896.7801 20 2
896.7885 20 2
896.7928 20 2
896.8604 20 2
897.1055 20 2
897.7226 20 2
897.7352 20 2
898.268 20 2
898.3991 20 2
898.526 31 3
898.5979 20 2
898.7121 20 2
899.1859 31 3
899.2197 20 2
899.3044 31 3
899.3213 20 2
899.3552 20 2
899.3721 74 6
899.4229 20 2
899.4271 38 3
899.4694 68 6
899.4736 274 22
899.4778 746 60
899.4821 1284 104
899.4863 1408 114
899.4905 2080 168
899.4948 2890 234
899.499 3770 305
899.5032 5327 431
899.5075 6976 565
899.5117 9091 736
899.5159 10379 841
899.5202 11339 918
899.5244 10813 876
899.5286 10652 863
899.5329 11336 918
899.5371 11229 909
899.5413 12335 999
899.5456 12090 979
899.5498 11546 935
899.554 10920 884
899.5583 8321 674
899.5625 6053 490
899.5667 3564 289
899.571 2859 232
899.5752 1815 147
899.5794 1040 84
899.5837 719 58
899.5879 399 32
899.5921 234 19
899.5964 141 11
899.6006 158 13
899.6048 28 2
899.6091 100 8
899.626 28 2
899.6345 30 2
899.8376 31 3
899.973 33 3
900.0027 28 2
900.2693 20 2
900.3329 21 2
900.3922 20 2
900.4429 31 3
900.4599 51 4
900.4641 42 3
900.4683 83 7
900.4726 72 6
900.4768 73 6
900.4811 115 9
900.4853 64 5
900.4895 54 4
900.4938 215 17
900.498 180 15
900.5022 173 14
900.5065 304 25
900.5107 323 26
900.5149 357 29
900.5192 433 35
900.5234 367 30
900.5276 389 32
900.5319 368 30
900.5361 564 46
900.5403 533 43
900.5446 477 39
900.5488 477 39
900.553 424 34
900.5573 500 40
900.5615 336 27
900.5657 337 27
900.5699 227 18
900.5742 162 13
900.5784 229 19
900.5826 76 6
900.5869 86 7
900.5911 75 6
900.5954 68 6
900.5996 107 9
900.6038 53 4
900.6081 21 2
900.6123 20 2
900.6208 20 2
900.6292 11 1
900.8537 23 2
900.8579 20 2
901.2307 20 2
901.2772 20 2
901.506 20 2
901.5399 20 2
901.578 20 2
902.6756 20 2
902.6799 20 2
903.2056 20 2
905.6412 20 2
906.4525 20 2
//
