ACCESSION: MSBNK-RIKEN_IMS-LQA00022
RECORD_TITLE: PC(14:0/8-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$NAME: PC(14:0/8-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₄NO₉P
CH$EXACT_MASS: 767.510117
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H74NO9P/c1-6-8-10-12-14-16-18-20-22-24-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-25-28-32-39(44)31-27-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,25,27-28,31,39-40,44H,6-8,10,12-14,16,18-20,22,24,26,29-30,32-38H2,1-5H3/b11-9-,17-15-,23-21-,28-25-,31-27+
CH$LINK: INCHIKEY BWTJFLCFIAZEOV-NCVXBTRTSA-N
CH$LINK: PUBCHEM CID:134722692

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$FOCUSED_ION: PRECURSOR_M/Z 826.5239725
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0050000900-0b1507da5b1cf4b4c292
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
  118.5052 21 33
  155.064 20 32
  155.0728 20 32
  161.1329 20 32
  168.0492 20 32
  224.0647 21 33
  224.0689 31 49
  224.0731 20 32
  226.2496 21 33
  226.4916 21 33
  226.7635 21 33
  227.178 31 49
  227.1801 11 17
  227.1823 20 32
  227.1844 21 33
  227.1865 63 99
  227.1886 63 99
  227.1908 115 181
  227.1929 336 530
  227.195 315 497
  227.1971 412 650
  227.1993 538 849
  227.2014 560 884
  227.2035 539 851
  227.2056 370 584
  227.2078 349 551
  227.2099 285 450
  227.212 159 251
  227.2142 148 234
  227.2163 95 150
  227.2184 21 33
  227.2205 42 66
  227.2227 32 51
  227.2248 21 33
  227.2269 11 17
  227.229 32 51
  229.9126 11 17
  253.2059 20 32
  255.2058 20 32
  255.2081 20 32
  255.2126 20 32
  255.2148 20 32
  299.1921 20 32
  299.1945 20 32
  299.197 20 32
  299.1994 20 32
  299.2018 41 65
  299.2043 51 80
  299.2067 41 65
  317.1981 20 32
  317.2032 51 80
  317.2057 61 96
  317.2082 51 80
  317.2107 71 112
  317.2132 71 112
  317.2157 51 80
  317.2182 31 49
  317.2207 20 32
  317.2233 20 32
  317.2258 41 65
  317.2333 20 32
  460.3962 20 32
  524.2704 20 32
  524.2833 20 32
  542.2719 51 80
  542.2751 20 32
  542.2784 20 32
  542.2817 41 65
  542.285 20 32
  542.2916 41 65
  542.2949 31 49
  542.3014 31 49
  542.3047 20 32
  542.308 20 32
  681.39 31 49
  681.3973 31 49
  681.4084 20 32
  681.4121 31 49
  681.4231 20 32
  748.5457 21 33
  752.4149 21 33
  752.4187 21 33
  752.4304 20 32
  752.438 31 49
  752.442 31 49
  752.4458 42 66
  752.4497 107 169
  752.4536 192 303
  752.4574 215 339
  752.4613 250 395
  752.4651 260 410
  752.4691 304 480
  752.4729 305 481
  752.4767 481 759
  752.4807 490 773
  752.4845 565 892
  752.4884 512 808
  752.4922 633 999
  752.4961 556 877
  752.5 631 996
  752.5038 477 753
  752.5078 371 586
  752.5116 490 773
  752.5155 393 620
  752.5193 261 412
  752.5232 327 516
  752.5271 196 309
  752.5309 195 308
  752.5349 97 153
  752.5387 130 205
  752.5425 22 35
  752.5464 76 120
  752.5503 54 85
  752.5542 33 52
  752.5735 11 17
  752.8251 11 17
  753.468 31 49
  753.4718 20 32
  753.5222 20 32
  766.4828 20 32
  766.5258 20 32
  767.4636 20 32
  826.4936 20 32
  826.4977 31 49
  826.5017 20 32
  826.5058 41 65
  826.5139 31 49
  826.5179 20 32
  826.522 41 65
  826.5261 41 65
  826.5301 31 49
  826.5382 20 32
  826.5423 20 32
  826.5463 41 65
  826.5504 61 96
  826.5544 31 49
  826.5585 31 49
  826.5626 20 32
  826.5667 51 80
//