ACCESSION: MSBNK-RIKEN_IMS-LQA00096
RECORD_TITLE: PC(16:1/8,9-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$NAME: PC(16:1/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₉P
CH$EXACT_MASS: 793.525767
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-12-14-16-17-18-19-21-23-25-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-26-29-33-42-41(54-42)32-28-24-22-20-15-13-11-9-7-2/h9,11,15-17,20,24,26,28-29,40-42H,6-8,10,12-14,18-19,21-23,25,27,30-39H2,1-5H3/b11-9-,17-16-,20-15-,28-24-,29-26-
CH$LINK: INCHIKEY IPNAILVSFNZODM-QTTITNTFSA-N
CH$LINK: PUBCHEM CID:134738941

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$SPLASH: splash10-0ufr-0070000900-7eb7ed5c1465fc485c07
PK$NUM_PEAK: 298
PK$PEAK: m/z int. rel.int.
  127.0717 4 8
  127.0764 4 8
  149.1372 4 8
  149.1389 4 8
  155.0673 4 8
  155.0743 8 16
  155.0761 4 8
  161.1292 4 8
  161.131 4 8
  161.1381 4 8
  161.1417 4 8
  167.061 4 8
  167.0665 10 19
  167.0701 8 16
  167.0719 12 23
  167.0737 4 8
  168.0363 10 19
  168.0381 6 12
  168.0399 10 19
  168.0417 8 16
  168.0436 6 12
  168.0472 6 12
  168.0491 4 8
  168.0546 4 8
  168.0564 6 12
  190.1425 4 8
  196.0419 4 8
  201.166 4 8
  201.17 4 8
  224.054 6 12
  224.0604 8 16
  224.0625 12 23
  224.0646 10 19
  224.0667 12 23
  224.0688 4 8
  224.0709 6 12
  224.073 6 12
  224.0773 8 16
  224.0878 4 8
  242.0802 4 8
  252.2661 4 8
  252.4252 6 12
  252.4274 6 12
  252.4319 4 8
  252.4409 4 8
  253.042 4 8
  253.1094 4 8
  253.1139 4 8
  253.1835 4 8
  253.1879 4 8
  253.1902 6 12
  253.1924 27 53
  253.1947 27 53
  253.1969 35 68
  253.1992 65 127
  253.2014 90 175
  253.2037 145 282
  253.2059 208 405
  253.2082 317 617
  253.2104 358 697
  253.2126 451 878
  253.2149 471 917
  253.2171 498 970
  253.2194 486 946
  253.2216 513 999
  253.2239 384 748
  253.2261 310 604
  253.2284 229 446
  253.2306 149 290
  253.2329 70 136
  253.2351 77 150
  253.2374 36 70
  253.2396 25 49
  253.2418 17 33
  253.2441 8 16
  253.2463 8 16
  253.2486 4 8
  253.2508 6 12
  254.2105 6 12
  254.2128 4 8
  254.2218 4 8
  254.2263 4 8
  255.2013 4 8
  255.2036 10 19
  255.2058 14 27
  255.2081 10 19
  255.2103 6 12
  255.2126 16 31
  255.2148 6 12
  255.2171 4 8
  255.2194 8 16
  255.2216 4 8
  255.2284 4 8
  255.2351 4 8
  255.2374 4 8
  273.2115 4 8
  273.2208 4 8
  273.2278 4 8
  279.2263 4 8
  279.2287 4 8
  279.2334 8 16
  279.2358 6 12
  279.2381 4 8
  279.2405 6 12
  281.2411 4 8
  281.2482 6 12
  283.2655 4 8
  299.1824 4 8
  299.1922 4 8
  299.1946 6 12
  299.1995 8 16
  299.2019 4 8
  299.2044 4 8
  299.2068 6 12
  299.2093 8 16
  299.2117 4 8
  299.2141 4 8
  317.1832 4 8
  317.1857 8 16
  317.1907 6 12
  317.1932 12 23
  317.1957 12 23
  317.1983 12 23
  317.2008 35 68
  317.2033 31 60
  317.2058 39 76
  317.2083 49 95
  317.2108 49 95
  317.2133 41 80
  317.2159 57 111
  317.2184 27 53
  317.2209 29 56
  317.2234 20 39
  317.2259 24 47
  317.2284 22 43
  317.2309 12 23
  317.2335 10 19
  317.236 4 8
  317.241 6 12
  344.2324 4 8
  453.2195 4 8
  460.2635 4 8
  460.2787 6 12
  460.2908 4 8
  460.2968 4 8
  460.2999 4 8
  478.2749 4 8
  478.281 10 19
  478.2934 10 19
  478.2965 6 12
  478.2996 8 16
  478.3088 6 12
  478.315 4 8
  478.3181 6 12
  479.2813 4 8
  524.2678 8 16
  524.2711 4 8
  524.2775 8 16
  524.2872 4 8
  542.2496 6 12
  542.2627 4 8
  542.266 4 8
  542.2693 20 39
  542.2726 6 12
  542.2759 18 35
  542.2791 18 35
  542.2824 18 35
  542.2857 12 23
  542.289 16 31
  542.2923 18 35
  542.2956 37 72
  542.2989 27 53
  542.3021 18 35
  542.3054 12 23
  542.3087 18 35
  542.312 10 19
  542.3153 4 8
  542.3218 4 8
  542.3251 6 12
  542.3317 4 8
  542.3383 4 8
  770.4777 8 16
  770.4816 4 8
  770.4894 4 8
  770.5012 4 8
  770.5051 4 8
  770.513 4 8
  770.5169 4 8
  770.5286 4 8
  776.0492 4 8
  776.0531 4 8
  776.0806 4 8
  776.1042 4 8
  776.116 4 8
  778.4251 8 16
  778.429 6 12
  778.433 10 19
  778.4369 14 27
  778.4409 14 27
  778.4448 35 68
  778.4487 41 80
  778.4526 52 101
  778.4566 60 117
  778.4605 86 167
  778.4645 92 179
  778.4684 130 253
  778.4724 153 298
  778.4763 159 310
  778.4802 235 458
  778.4841 220 428
  778.4881 282 549
  778.492 340 662
  778.496 336 654
  778.4999 376 732
  778.5038 373 726
  778.5078 391 761
  778.5117 382 744
  778.5156 390 759
  778.5196 316 615
  778.5236 371 722
  778.5275 330 643
  778.5314 273 532
  778.5353 255 497
  778.5393 236 460
  778.5432 156 304
  778.5472 134 261
  778.5511 103 201
  778.555 67 130
  778.559 58 113
  778.5629 41 80
  778.5668 28 55
  778.5707 18 35
  778.5747 16 31
  778.5786 19 37
  778.5826 6 12
  778.5865 6 12
  778.5905 6 12
  778.5944 6 12
  778.5983 4 8
  778.937 4 8
  779.4254 4 8
  779.4687 4 8
  779.4805 6 12
  779.4844 4 8
  779.4923 4 8
  779.4962 4 8
  779.5002 14 27
  779.5042 6 12
  779.5081 10 19
  779.512 4 8
  779.5199 6 12
  779.5238 12 23
  779.5278 6 12
  779.5317 6 12
  779.5356 4 8
  779.5475 8 16
  779.5554 8 16
  793.4363 6 12
  793.4483 8 16
  793.4562 6 12
  793.4602 4 8
  793.4642 4 8
  793.4722 10 19
  793.4761 6 12
  793.4801 10 19
  793.4841 4 8
  793.488 6 12
  852.4621 4 8
  852.4868 4 8
  852.4909 6 12
  852.4951 6 12
  852.4991 6 12
  852.5033 10 19
  852.5074 6 12
  852.5115 10 19
  852.5156 10 19
  852.5198 12 23
  852.5239 14 27
  852.528 31 60
  852.5321 29 56
  852.5363 24 47
  852.5403 18 35
  852.5445 20 39
  852.5486 16 31
  852.5527 31 60
  852.5568 33 64
  852.561 24 47
  852.5651 24 47
  852.5692 37 72
  852.5733 31 60
  852.5775 14 27
  852.5815 16 31
  852.5857 31 60
  852.5898 22 43
  852.5939 8 16
  852.598 6 12
  852.6022 4 8
  852.6104 6 12
//