MassBank Record: MSBNK-RIKEN_IMS-LQA00362
ACCESSION: MSBNK-RIKEN_IMS-LQA00362
RECORD_TITLE: PI(18:1/17,18-EpETE); 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$NAME: PI(18:1/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C47H79O14P
CH$EXACT_MASS: 898.520747
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C47H79O14P/c1-3-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-40(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)34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-39-38(4-2)60-39/h11-13,16-17,20,22,25-26,29,37-39,42-47,50-54H,3-10,14-15,18-19,21,23-24,27-28,30-36H2,1-2H3,(H,55,56)/b12-11-,16-13-,20-17-,25-22-,29-26-
CH$LINK: INCHIKEY
ADAUHSWELJCUHQ-DIZGXOHQSA-N
CH$LINK: PUBCHEM
CID:134717697
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 897.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0010000090-2571ddb2f1ba13b282b3
PK$NUM_PEAK: 415
PK$PEAK: m/z int. rel.int.
78.95808 20 7
78.95934 20 7
78.96185 20 7
78.9631 20 7
78.96435 10 4
78.96686 10 4
96.98538 10 4
147.1147 10 4
149.1359 10 4
149.1376 15 5
149.1393 10 4
152.9857 10 4
152.9874 10 4
152.9909 15 5
152.9926 36 13
152.9944 46 16
152.9961 46 16
152.9979 25 9
152.9996 15 5
153.0014 31 11
153.0031 10 4
153.0049 10 4
189.1616 10 4
201.1643 10 4
201.1683 10 4
201.1723 10 4
215.1703 15 5
215.1724 20 7
215.1786 25 9
215.1806 31 11
215.1827 20 7
215.1848 10 4
215.1868 25 9
215.1889 15 5
215.1951 10 4
222.989 15 5
222.9911 15 5
222.9932 51 18
222.9953 15 5
222.9975 36 13
222.9996 51 18
223.0017 36 13
223.0038 66 23
223.0059 46 16
223.008 15 5
223.0101 31 11
223.0143 10 4
223.0164 15 5
236.0874 10 4
240.9928 15 5
240.995 10 4
240.9971 25 9
240.9993 87 31
241.0015 107 38
241.0037 158 56
241.0059 204 72
241.0081 260 92
241.0103 219 77
241.0125 214 76
241.0147 219 77
241.0169 204 72
241.019 219 77
241.0212 102 36
241.0234 41 14
241.0256 36 13
241.0278 15 5
241.03 10 4
241.0322 25 9
241.0366 10 4
243.1815 10 4
245.1592 10 4
247.1671 10 4
255.1925 10 4
255.1948 10 4
255.2015 10 4
255.2038 15 5
255.206 25 9
255.2083 36 13
255.2105 20 7
255.215 56 20
255.2173 15 5
255.2195 10 4
255.2241 15 5
255.2263 10 4
259.0091 10 4
259.0114 20 7
259.0137 15 5
259.016 15 5
259.0182 15 5
259.0228 31 11
259.025 25 9
259.0273 25 9
259.0296 15 5
259.0318 15 5
259.0341 10 4
259.0364 10 4
259.1568 10 4
259.159 25 9
259.1636 15 5
259.1658 31 11
259.1681 15 5
259.1704 25 9
259.1727 10 4
259.1749 20 7
259.1795 10 4
259.1817 15 5
259.184 10 4
259.1886 15 5
273.2 10 4
273.2116 10 4
273.214 20 7
273.2163 10 4
273.2186 15 5
273.2233 15 5
273.2256 15 5
273.228 15 5
273.2303 25 9
273.2396 10 4
273.2419 10 4
279.1958 10 4
280.5862 10 4
281.2152 10 4
281.2176 15 5
281.2223 31 11
281.2247 21 7
281.2271 26 9
281.2294 72 25
281.2318 73 26
281.2342 73 26
281.2365 162 57
281.2389 182 64
281.2412 220 78
281.2436 286 101
281.246 293 103
281.2484 359 127
281.2507 354 125
281.2531 254 90
281.2554 229 81
281.2578 135 48
281.2602 88 31
281.2625 119 42
281.2649 52 18
281.2673 47 17
281.2697 21 7
281.272 26 9
281.2744 26 9
297.0168 10 4
297.0241 20 7
297.0265 20 7
297.0289 31 11
297.0314 36 13
297.0338 31 11
297.0362 51 18
297.0387 51 18
297.0411 46 16
297.0435 25 9
297.046 31 11
297.0484 25 9
297.0508 15 5
297.0533 10 4
299.1873 10 4
299.1898 15 5
299.1922 25 9
299.1947 15 5
299.1971 25 9
299.1996 15 5
299.202 36 13
299.2044 25 9
299.2069 15 5
299.2093 20 7
299.2118 15 5
299.2142 10 4
299.2166 15 5
300.2133 10 4
315.0358 10 4
315.0383 10 4
315.0408 25 9
315.0433 20 7
315.0483 10 4
315.0533 10 4
315.0558 10 4
315.0583 15 5
315.0609 10 4
317.1907 10 4
317.1932 20 7
317.1958 15 5
317.1983 41 14
317.2008 36 13
317.2033 117 41
317.2058 122 43
317.2083 76 27
317.2108 117 41
317.2133 107 38
317.2159 112 40
317.2184 71 25
317.2209 76 27
317.2234 51 18
317.2259 51 18
317.2284 20 7
317.2309 46 16
317.2335 15 5
317.236 10 4
317.241 10 4
327.9937 10 4
417.1953 10 4
417.2097 10 4
417.2126 10 4
417.2155 41 14
417.2184 41 14
417.2212 46 16
417.2241 66 23
417.227 71 25
417.2299 102 36
417.2327 148 52
417.2356 87 31
417.2385 112 40
417.2414 214 76
417.2443 138 49
417.2472 143 50
417.25 107 38
417.2529 92 32
417.2558 87 31
417.2587 51 18
417.2616 25 9
417.2644 41 14
417.2673 36 13
435.2341 10 4
435.237 10 4
435.2429 10 4
435.2458 10 4
435.2488 10 4
435.2547 10 4
435.2576 10 4
453.183 15 5
453.186 10 4
453.195 15 5
453.198 10 4
453.201 20 7
453.204 25 9
453.21 15 5
453.213 31 11
453.216 25 9
453.219 10 4
453.225 10 4
453.234 25 9
471.2035 10 4
577.4625 10 4
579.2474 10 4
579.2507 10 4
579.2542 25 9
579.2576 25 9
579.2609 31 11
579.2643 56 20
579.2677 41 14
579.2711 51 18
579.2745 71 25
579.2779 112 40
579.2813 127 45
579.2847 107 38
579.2881 122 43
579.2915 143 50
579.2949 173 61
579.2983 163 58
579.3017 153 54
579.3051 178 63
579.3085 112 40
579.3119 66 23
579.3153 102 36
579.3187 92 32
579.3221 61 22
579.3255 66 23
579.3289 36 13
579.3323 31 11
579.3356 25 9
580.3074 10 4
597.2679 10 4
597.2748 36 13
597.2783 15 5
597.2817 25 9
597.2852 10 4
597.2886 31 11
597.2921 20 7
597.2955 15 5
597.299 41 14
597.3024 41 14
597.3058 46 16
597.3093 20 7
597.3127 51 18
597.3162 20 7
597.3231 51 18
597.3265 20 7
597.33 20 7
597.3334 10 4
615.218 10 4
615.2355 10 4
615.239 20 7
615.2426 31 11
615.246 15 5
615.2495 36 13
615.2531 46 16
615.2565 31 11
615.26 41 14
615.2635 10 4
615.267 31 11
615.2705 25 9
615.274 15 5
615.2775 41 14
615.281 15 5
615.2845 20 7
615.288 10 4
615.295 10 4
615.302 10 4
633.267 10 4
633.2706 10 4
633.2741 10 4
633.2883 15 5
735.4662 10 4
824.5229 10 4
824.527 10 4
824.5432 10 4
824.5675 15 5
824.5878 10 4
894.6219 10 4
894.643 10 4
894.6515 10 4
894.6557 20 7
894.6599 10 4
894.6641 20 7
894.6768 20 7
894.681 15 5
894.6852 10 4
894.6895 10 4
894.6937 10 4
894.6979 10 4
894.7106 15 5
894.719 10 4
894.7232 15 5
894.7359 15 5
894.7612 10 4
897.3714 10 4
897.3968 15 5
897.4094 15 5
897.4179 15 5
897.4221 15 5
897.4263 20 7
897.4559 74 26
897.4602 285 101
897.4644 544 192
897.4686 591 209
897.4728 661 233
897.4771 821 290
897.4813 962 339
897.4855 1461 516
897.4897 1474 520
897.494 1707 602
897.4982 1976 697
897.5024 2429 857
897.5067 2251 794
897.5109 2508 885
897.5151 2606 920
897.5193 2707 955
897.5236 2831 999
897.5278 2729 963
897.532 2439 861
897.5363 2229 787
897.5405 2276 803
897.5447 1815 640
897.549 1595 563
897.5532 1148 405
897.5574 966 341
897.5616 667 235
897.5659 586 207
897.5701 436 154
897.5743 394 139
897.5786 275 97
897.5828 160 56
897.587 147 52
897.5912 134 47
897.5955 53 19
897.5997 81 29
897.6039 49 17
897.6081 32 11
897.6124 12 4
897.625 31 11
897.6293 15 5
897.6377 7 2
897.6504 10 4
898.0859 6 2
898.4538 15 5
898.4707 15 5
898.4791 20 7
898.4876 31 11
898.4918 31 11
898.4961 61 22
898.5003 41 14
898.5045 61 22
898.5088 31 11
898.513 66 23
898.5172 61 22
898.5214 66 23
898.5257 66 23
898.5299 31 11
898.5341 87 31
898.5384 56 20
898.5426 25 9
898.5468 20 7
898.551 41 14
898.5553 15 5
898.5595 25 9
898.5637 20 7
898.5722 20 7
898.5807 10 4
898.6018 10 4
898.6568 10 4
901.2007 10 4
//
