ACCESSION: MSBNK-RIKEN_IMS-LQA00012
RECORD_TITLE: PC(14:0/17-HDoHE); 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$NAME: PC(14:0/17-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₉P
CH$EXACT_MASS: 794.066
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C=C\C(O)C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-11-12-13-17-21-24-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-25-22-19-16-14-15-18-20-23-26-30-34-41(46)33-29-9-7-2/h9,15-16,18-19,23,25-26,28-30,34,41-42,46H,6-8,10-14,17,20-22,24,27,31-33,35-40H2,1-5H3/b18-15-,19-16-,26-23-,28-25-,29-9-,34-30-
CH$LINK: INCHIKEY XIXUOLCQYZQLDU-VETWEYJHSA-N
CH$LINK: PUBCHEM CID:134778646

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$SPLASH: splash10-004i-0021000910-587e32a41ec10e5e0b45
PK$NUM_PEAK: 232
PK$PEAK: m/z int. rel.int.
  168.0373 12 20
  168.041 24 40
  201.1549 24 40
  201.1569 24 40
  201.1589 36 59
  201.1628 12 20
  201.1668 24 40
  201.1688 12 20
  224.0591 24 40
  224.0717 12 20
  227.1621 12 20
  227.1769 12 20
  227.1791 12 20
  227.1854 36 59
  227.1917 48 79
  227.1938 48 79
  227.196 73 120
  227.1981 72 119
  227.2002 71 117
  227.2023 60 99
  227.2044 77 127
  227.2065 60 99
  227.2086 24 40
  227.2129 24 40
  227.215 36 59
  227.2171 12 20
  229.145 12 20
  229.1535 12 20
  229.1599 12 20
  229.1663 12 20
  245.1427 12 20
  245.1449 12 20
  245.1515 24 40
  245.1537 12 20
  245.169 12 20
  245.1844 12 20
  247.1759 12 20
  247.1825 12 20
  253.2078 12 20
  253.2122 24 40
  255.1464 12 20
  255.1509 12 20
  255.1733 12 20
  274.1377 12 20
  274.1586 12 20
  274.1609 12 20
  281.2073 24 40
  281.212 12 20
  281.2143 12 20
  281.2191 48 79
  281.2214 48 79
  281.2238 71 117
  281.2261 12 20
  281.2285 48 79
  281.2308 12 20
  281.2332 24 40
  281.2426 12 20
  281.2496 12 20
  281.2543 12 20
  299.2374 12 20
  299.2544 24 40
  299.2592 12 20
  317.2054 12 20
  317.2079 12 20
  317.2179 24 40
  325.196 12 20
  325.1985 12 20
  325.2036 12 20
  325.2061 12 20
  325.2087 24 40
  325.2112 12 20
  325.2137 24 40
  325.2163 36 59
  325.2188 12 20
  325.2213 24 40
  325.239 12 20
  343.2038 36 59
  343.2064 24 40
  343.209 24 40
  343.2116 12 20
  343.2142 12 20
  343.2168 48 79
  343.2194 72 119
  343.222 77 127
  343.2245 121 199
  343.2272 78 129
  343.2298 92 152
  343.2324 76 125
  343.235 78 129
  343.2375 24 40
  343.2401 60 99
  343.2427 24 40
  343.2454 24 40
  343.2505 12 20
  343.2531 12 20
  409.2233 12 20
  409.2431 12 20
  417.2318 12 20
  417.2576 12 20
  434.2266 12 20
  434.2558 12 20
  434.2587 24 40
  434.2617 12 20
  434.2646 24 40
  434.2733 12 20
  435.2384 12 20
  435.2443 24 40
  442.4425 12 20
  442.4809 12 20
  442.4897 12 20
  442.4956 12 20
  452.2434 12 20
  452.2523 12 20
  452.2613 12 20
  452.2643 36 59
  452.2673 24 40
  452.2732 12 20
  452.2762 60 99
  452.2792 64 106
  452.2822 24 40
  452.2852 12 20
  452.2881 12 20
  452.2911 12 20
  453.2133 12 20
  453.2521 12 20
  466.7217 12 20
  466.7338 12 20
  478.2791 12 20
  478.3097 12 20
  479.215 12 20
  479.2335 12 20
  489.568 12 20
  489.5711 12 20
  550.2854 12 20
  550.3085 12 20
  568.2687 12 20
  568.2787 12 20
  586.334 12 20
  586.3476 12 20
  665.3738 12 20
  665.3956 12 20
  707.3938 12 20
  707.405 12 20
  707.4088 12 20
  707.4162 24 40
  707.4199 12 20
  707.4274 12 20
  707.4349 12 20
  707.4423 12 20
  707.446 36 59
  707.4572 24 40
  707.4684 12 20
  708.4125 12 20
  708.4238 12 20
  765.4631 12 20
  765.4708 12 20
  765.4825 12 20
  765.4864 12 20
  765.5019 12 20
  776.0072 12 20
  776.0463 12 20
  776.0502 12 20
  778.451 47 77
  778.4549 24 40
  778.4588 35 58
  778.4627 24 40
  778.4666 35 58
  778.4705 71 117
  778.4745 121 199
  778.4784 165 272
  778.4823 257 424
  778.4862 339 559
  778.4901 360 593
  778.494 420 692
  778.4979 606 999
  778.5018 483 796
  778.5058 460 758
  778.5097 334 551
  778.5136 469 773
  778.5175 297 490
  778.5214 190 313
  778.5253 209 345
  778.5292 96 158
  778.5331 81 134
  778.5371 71 117
  778.541 47 77
  778.5449 35 58
  778.5488 24 40
  778.5527 24 40
  778.5566 12 20
  778.5605 12 20
  778.5645 24 40
  778.5684 12 20
  792.4757 12 20
  792.4836 12 20
  792.4994 12 20
  792.5034 12 20
  792.5152 12 20
  792.5192 12 20
  793.4315 12 20
  793.4434 12 20
  793.4473 24 40
  793.4512 24 40
  793.4552 12 20
  793.4631 12 20
  793.471 24 40
  793.4868 24 40
  793.5105 12 20
  816.4705 12 20
  816.4825 12 20
  852.4782 12 20
  852.4946 12 20
  852.4987 24 40
  852.5028 24 40
  852.5069 24 40
  852.511 48 79
  852.5151 36 59
  852.5192 48 79
  852.5233 24 40
  852.5273 60 99
  852.5314 101 166
  852.5355 48 79
  852.5396 85 140
  852.5438 71 117
  852.5479 12 20
  852.556 60 99
  852.5601 48 79
  852.5642 12 20
  852.5683 24 40
  852.5724 12 20
  852.5765 48 79
  852.5806 12 20
//