MassBank Record: MSBNK-RIKEN_IMS-LQA00313
ACCESSION: MSBNK-RIKEN_IMS-LQA00313
RECORD_TITLE: PI(16:0/15-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$NAME: PI(16:0/15-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C45H77O14P
CH$EXACT_MASS: 872.505097
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CC
CH$IUPAC: InChI=1S/C45H77O14P/c1-3-5-7-9-10-11-12-13-14-18-21-24-28-32-38(47)56-34-37(35-57-60(54,55)59-45-43(52)41(50)40(49)42(51)44(45)53)58-39(48)33-29-25-22-19-16-15-17-20-23-27-31-36(46)30-26-8-6-4-2/h6,8,15,17,19,22-23,26-27,30,36-37,40-46,49-53H,3-5,7,9-14,16,18,20-21,24-25,28-29,31-35H2,1-2H3,(H,54,55)/b8-6-,17-15-,22-19-,27-23-,30-26+
CH$LINK: INCHIKEY
CMJIWGQCPOUCBR-XNEGXNOGSA-N
CH$LINK: PUBCHEM
CID:134724394
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 871.4978177
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0010000090-3898e27165cfbb76c37a
PK$NUM_PEAK: 389
PK$PEAK: m/z int. rel.int.
78.95821 20 5
78.96072 20 5
78.96198 20 5
78.96323 31 7
78.96448 41 10
78.97075 31 7
121.0971 20 5
121.1017 20 5
134.9821 20 5
152.9859 20 5
152.9876 20 5
152.9894 31 7
152.9911 41 10
152.9928 31 7
152.9963 41 10
152.9981 20 5
153.0016 20 5
163.1474 20 5
175.1468 51 12
175.1487 20 5
175.1505 20 5
175.1524 41 10
175.1543 61 15
201.1586 20 5
201.1666 20 5
203.1446 20 5
219.1272 41 10
219.1293 71 17
219.1335 71 17
219.1356 153 37
219.1377 82 20
219.1398 92 22
219.1418 173 41
219.1439 133 32
219.146 82 20
219.1481 61 15
219.1565 20 5
219.1606 20 5
222.9893 31 7
222.9914 20 5
222.9935 41 10
222.9956 20 5
222.9977 20 5
222.9998 61 15
223.0019 82 20
223.004 31 7
223.0061 20 5
223.0083 51 12
223.0209 21 5
223.0272 21 5
227.1998 21 5
234.0758 21 5
240.5486 21 5
240.9908 21 5
240.993 32 8
240.9952 63 15
240.9974 74 18
240.9996 190 45
241.0018 126 30
241.004 201 48
241.0062 349 83
241.0084 493 118
241.0106 453 108
241.0128 441 105
241.015 409 98
241.0171 337 81
241.0193 232 55
241.0215 167 40
241.0237 84 20
241.0259 42 10
241.0281 42 10
241.0303 42 10
241.0325 32 8
241.0347 21 5
241.039 11 3
241.0478 11 3
247.1252 20 5
247.1319 20 5
247.1341 31 7
247.1363 31 7
248.1288 11 3
248.1332 31 7
248.1355 41 10
248.1421 31 7
248.1443 51 12
248.1488 20 5
248.151 20 5
255.195 20 5
255.1996 41 10
255.2018 41 10
255.2041 92 22
255.2063 155 37
255.2086 124 30
255.2108 165 39
255.2131 114 27
255.2153 103 25
255.2176 210 50
255.2198 136 33
255.2221 177 42
255.2243 156 37
255.2266 209 50
255.2289 358 86
255.2311 326 78
255.2334 285 68
255.2356 379 91
255.2379 316 76
255.2401 284 68
255.2424 155 37
255.2446 125 30
255.2469 105 25
255.2491 74 18
255.2514 52 12
255.2536 11 3
255.2559 11 3
255.2897 11 3
256.2397 11 3
259.014 31 7
259.0162 31 7
259.0185 51 12
259.0208 41 10
259.023 61 15
259.0253 20 5
259.0276 41 10
259.0389 20 5
297.0244 20 5
297.0268 20 5
297.0293 51 12
297.0317 41 10
297.0366 20 5
297.039 41 10
297.0414 20 5
297.0439 61 15
297.0463 31 7
297.0487 31 7
297.0511 31 7
299.1828 20 5
299.1852 31 7
299.1901 71 17
299.1926 92 22
299.195 102 24
299.1974 71 17
299.1999 153 37
299.2023 71 17
299.2048 92 22
299.2072 82 20
299.2097 51 12
299.2121 41 10
299.2145 41 10
299.217 20 5
299.2194 41 10
299.2341 20 5
315.0412 20 5
315.0462 20 5
315.0537 61 15
315.0587 31 7
315.0637 31 7
316.2293 31 7
316.877 21 5
317.181 20 5
317.186 21 5
317.1885 52 12
317.1911 72 17
317.1936 42 10
317.1961 176 42
317.1986 95 23
317.2011 199 48
317.2036 285 68
317.2061 390 93
317.2086 348 83
317.2112 336 80
317.2137 336 80
317.2162 449 107
317.2187 345 82
317.2212 208 50
317.2237 147 35
317.2263 178 43
317.2288 105 25
317.2313 41 10
317.2338 63 15
317.2363 21 5
317.2388 42 10
317.2438 21 5
317.2539 11 3
371.08 20 5
391.2007 20 5
391.2034 41 10
391.209 31 7
391.2118 92 22
391.2146 61 15
391.2174 112 27
391.2202 163 39
391.223 153 37
391.2258 143 34
391.2285 82 20
391.2314 184 44
391.2341 92 22
391.2369 92 22
391.2397 31 7
391.2425 61 15
391.2509 20 5
391.2565 20 5
409.2223 20 5
409.2423 20 5
409.248 31 7
453.1864 31 7
453.1894 31 7
453.1924 61 15
453.1954 41 10
453.1984 71 17
453.2014 61 15
453.2044 20 5
453.2074 31 7
453.2104 41 10
453.2134 61 15
453.2164 61 15
453.2195 41 10
453.2224 31 7
453.2255 20 5
453.2285 20 5
453.2314 20 5
497.2356 20 5
553.2356 20 5
553.2389 21 5
553.2455 20 5
553.2488 41 10
553.2522 52 12
553.2555 20 5
553.2588 123 29
553.2621 174 42
553.2654 123 29
553.2687 133 32
553.2721 226 54
553.2754 235 56
553.2787 133 32
553.282 144 34
553.2853 113 27
553.2887 82 20
553.292 102 24
553.2953 82 20
553.2986 82 20
553.3019 71 17
553.3053 82 20
553.3086 41 10
553.3119 41 10
553.3152 20 5
553.3219 20 5
553.3252 20 5
553.3318 20 5
571.2546 20 5
571.258 20 5
571.2648 41 10
571.2681 51 12
571.2715 51 12
571.2748 51 12
571.2783 102 24
571.2816 92 22
571.285 71 17
571.2883 71 17
571.2917 92 22
571.2951 31 7
571.2985 92 22
571.3019 31 7
571.3052 61 15
571.312 51 12
571.3187 20 5
571.3254 31 7
615.2221 31 7
615.2291 31 7
615.2326 20 5
615.2361 41 10
615.2396 31 7
615.2466 31 7
615.2501 41 10
615.2536 20 5
615.2571 31 7
615.2606 41 10
615.2641 51 12
615.2676 20 5
615.2711 41 10
615.2746 41 10
615.2781 31 7
615.2886 20 5
615.2956 31 7
615.3061 20 5
633.2817 20 5
633.296 20 5
709.4514 20 5
709.4589 41 10
709.4702 20 5
719.3812 31 7
719.385 20 5
719.3964 41 10
719.4039 31 7
719.4077 20 5
719.4115 20 5
719.4191 31 7
722.3816 20 5
759.4289 20 5
773.4089 20 5
773.4167 20 5
773.4285 20 5
773.4599 20 5
801.4239 20 5
802.4227 20 5
802.4348 20 5
868.7109 20 5
868.7234 20 5
868.74 20 5
868.7441 20 5
868.7483 31 7
868.7608 20 5
868.7691 31 7
868.7816 82 20
868.7858 20 5
868.7899 31 7
868.8065 20 5
868.819 31 7
871.3995 41 10
871.4286 63 15
871.4328 174 42
871.437 231 55
871.4411 309 74
871.4453 306 73
871.4495 278 66
871.4536 551 132
871.4578 645 154
871.462 882 211
871.4661 1174 281
871.4703 1832 438
871.4744 1977 472
871.4786 2507 599
871.4828 2679 640
871.4869 2871 686
871.4911 3527 843
871.4953 3572 854
871.4995 3407 814
871.5036 3588 858
871.5078 4180 999
871.5119 3926 938
871.5161 3990 954
871.5203 3405 814
871.5244 3205 766
871.5286 2436 582
871.5328 2686 642
871.5369 1851 442
871.5411 1484 355
871.5452 945 226
871.5494 678 162
871.5536 503 120
871.5577 509 122
871.5619 320 76
871.5661 219 52
871.5703 173 41
871.5744 73 17
871.5786 60 14
871.5828 45 11
871.5869 45 11
871.5911 47 11
871.6119 17 4
871.6161 15 4
871.741 26 6
872.3452 15 4
872.4119 16 4
872.441 34 8
872.4452 20 5
872.4577 20 5
872.4619 31 7
872.4661 31 7
872.4702 41 10
872.4744 82 20
872.4786 41 10
872.4827 41 10
872.4869 112 27
872.4911 61 15
872.4952 82 20
872.4994 122 29
872.5035 92 22
872.5078 102 24
872.5119 82 20
872.5161 184 44
872.5203 112 27
872.5244 82 20
872.5286 51 12
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872.5369 71 17
872.5411 41 10
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872.5536 41 10
873.9379 20 5
//
