ACCESSION: MSBNK-RIKEN_IMS-LQA00080
RECORD_TITLE: PC(16:1/14,15-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$NAME: PC(16:1/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₉P
CH$EXACT_MASS: 793.525767
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-11-12-13-14-15-16-20-23-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-24-21-18-17-19-22-25-29-33-42-41(54-42)32-28-9-7-2/h9,13-14,17,19,21,24-25,28-29,40-42H,6-8,10-12,15-16,18,20,22-23,26-27,30-39H2,1-5H3/b14-13-,19-17-,24-21-,28-9-,29-25-
CH$LINK: INCHIKEY LGANOFUWTJFSRA-JAXUQVIDSA-N
CH$LINK: PUBCHEM CID:134746429

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$FOCUSED_ION: PRECURSOR_M/Z 852.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-004i-0041000900-261ddcb91a7a56312fd9
PK$NUM_PEAK: 214
PK$PEAK: m/z int. rel.int.
  121.0671 20 23
  168.0475 20 23
  175.1409 20 23
  175.1539 20 23
  203.1463 20 23
  207.1254 20 23
  207.1274 20 23
  207.1315 31 36
  207.1335 51 59
  207.1356 51 59
  207.1376 51 59
  207.1396 82 95
  207.1416 51 59
  207.1437 61 71
  207.1457 41 48
  207.1477 41 48
  207.1498 20 23
  207.1579 20 23
  219.1312 20 23
  219.1333 20 23
  219.1353 20 23
  219.1374 41 48
  219.1395 61 71
  219.1416 41 48
  219.1437 20 23
  219.1458 20 23
  219.1479 31 36
  224.0628 20 23
  224.0649 20 23
  224.067 20 23
  224.0692 20 23
  224.0713 20 23
  224.0734 20 23
  235.1346 20 23
  247.1295 20 23
  247.1317 20 23
  248.1286 31 36
  248.1308 20 23
  248.1331 41 48
  248.1353 20 23
  248.1375 20 23
  248.1397 71 82
  248.142 20 23
  248.1442 31 36
  248.1464 41 48
  248.1508 41 48
  248.1531 21 24
  248.1553 41 48
  252.4255 31 36
  252.4345 21 24
  252.9593 21 24
  253.195 20 23
  253.1973 41 48
  253.1995 62 72
  253.2018 103 119
  253.204 168 195
  253.2063 126 146
  253.2085 106 123
  253.2108 264 306
  253.213 422 489
  253.2152 296 343
  253.2175 540 626
  253.2197 465 539
  253.222 444 515
  253.2242 306 355
  253.2265 221 256
  253.2287 306 355
  253.231 85 99
  253.2332 32 37
  253.2354 74 86
  253.2399 21 24
  253.2422 11 13
  253.2444 21 24
  253.2489 11 13
  253.3298 11 13
  255.2017 20 23
  255.2062 42 49
  255.2084 31 36
  255.2107 20 23
  255.2129 41 48
  255.2174 20 23
  255.2242 20 23
  255.2265 20 23
  273.2305 20 23
  299.1901 20 23
  299.1925 20 23
  299.195 20 23
  299.1974 31 36
  299.1999 31 36
  299.2023 31 36
  299.2048 20 23
  299.2072 41 48
  299.2121 41 48
  299.2145 31 36
  317.1911 31 36
  317.1936 82 95
  317.1961 103 119
  317.1986 154 178
  317.2012 52 60
  317.2037 257 298
  317.2062 215 249
  317.2087 236 274
  317.2112 153 177
  317.2137 185 214
  317.2162 133 154
  317.2188 205 238
  317.2213 173 200
  317.2238 112 130
  317.2263 102 118
  317.2288 61 71
  317.2313 31 36
  317.2338 31 36
  317.2363 51 59
  460.2973 20 23
  460.3064 20 23
  478.263 20 23
  478.2692 20 23
  478.2753 31 36
  478.2784 61 71
  478.2815 51 59
  478.2846 51 59
  478.2877 92 107
  478.2908 61 71
  478.2939 51 59
  478.2969 71 82
  478.3 41 48
  478.3031 71 82
  478.3062 61 71
  478.3123 31 36
  478.3155 20 23
  478.3185 41 48
  478.3216 20 23
  478.3278 20 23
  524.2813 31 36
  524.2844 20 23
  542.2829 20 23
  542.2862 20 23
  542.2961 20 23
  542.2993 20 23
  776.1008 31 36
  778.402 22 25
  778.4375 31 36
  778.4414 42 49
  778.4454 21 24
  778.4493 83 96
  778.4532 104 121
  778.4572 65 75
  778.4611 75 87
  778.465 134 155
  778.469 245 284
  778.4729 204 236
  778.4769 286 331
  778.4808 369 428
  778.4847 401 465
  778.4886 459 532
  778.4926 612 709
  778.4965 581 673
  778.5005 657 761
  778.5044 808 936
  778.5084 637 738
  778.5123 574 665
  778.5162 673 780
  778.5201 560 649
  778.5241 862 999
  778.528 582 674
  778.532 426 494
  778.5359 466 540
  778.5399 449 520
  778.5438 267 309
  778.5477 234 271
  778.5516 189 219
  778.5556 123 143
  778.5596 89 103
  778.5635 89 103
  778.5674 56 65
  778.5714 33 38
  778.5753 21 24
  778.5792 36 42
  778.5831 35 41
  778.6265 11 13
  779.4732 11 13
  779.4771 20 23
  779.4929 20 23
  779.5007 51 59
  779.5126 21 24
  779.5204 20 23
  779.5638 20 23
  793.4648 20 23
  793.5005 20 23
  852.4586 20 23
  852.4668 20 23
  852.4915 20 23
  852.5039 20 23
  852.5121 51 59
  852.5162 20 23
  852.5204 31 36
  852.5245 31 36
  852.5286 51 59
  852.5327 41 48
  852.5369 71 82
  852.541 51 59
  852.5451 41 48
  852.5492 51 59
  852.5533 31 36
  852.5574 31 36
  852.5616 41 48
  852.5657 71 82
  852.5698 31 36
  852.5739 71 82
  852.5781 20 23
  852.5822 41 48
  852.5863 20 23
  852.5904 41 48
  852.6069 20 23
//