ACCESSION: MSBNK-RIKEN_IMS-LQA00032
RECORD_TITLE: PC(16:0/11,12-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$NAME: PC(16:0/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₉P
CH$EXACT_MASS: 795.541417
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H78NO9P/c1-6-8-10-12-14-15-16-17-18-19-22-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-23-20-21-25-29-33-42-41(54-42)32-28-24-13-11-9-7-2/h9,11,20,23-25,28-29,40-42H,6-8,10,12-19,21-22,26-27,30-39H2,1-5H3/b11-9-,23-20-,28-24-,29-25-
CH$LINK: INCHIKEY XMWSXEUABKKJIP-MGIVXTLCSA-N
CH$LINK: PUBCHEM CID:134779041

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$FOCUSED_ION: PRECURSOR_M/Z 854.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0021000900-9fadda0359b075cd7a63
PK$NUM_PEAK: 307
PK$PEAK: m/z int. rel.int.
  78.95781 20 12
  78.96408 20 12
  107.0842 20 12
  109.0998 20 12
  121.0998 31 19
  135.1146 20 12
  135.1228 20 12
  149.0909 20 12
  149.0961 31 19
  149.0995 41 25
  149.1064 20 12
  150.1039 20 12
  150.1057 20 12
  163.1111 20 12
  163.1129 31 19
  163.1201 20 12
  163.1237 20 12
  167.0959 41 25
  167.0978 71 43
  167.0996 133 81
  167.1014 82 50
  167.1032 122 74
  167.1051 173 105
  167.1069 163 99
  167.1087 163 99
  167.1105 133 81
  167.1124 51 31
  167.1142 92 56
  167.116 31 19
  168.0347 20 12
  168.0366 41 25
  168.0384 20 12
  168.0402 20 12
  168.0421 20 12
  168.0457 41 25
  168.0494 20 12
  179.0974 20 12
  179.0992 20 12
  179.1011 51 31
  179.103 41 25
  179.1049 41 25
  179.1068 82 50
  179.1087 82 50
  179.1106 82 50
  179.1125 41 25
  179.1143 20 12
  189.0858 20 12
  195.097 31 19
  195.101 31 19
  195.103 20 12
  195.1049 31 19
  195.1069 41 25
  195.1089 20 12
  195.1109 20 12
  201.1703 20 12
  207.099 31 19
  207.1031 41 25
  207.1051 31 19
  208.0972 31 19
  208.1053 20 12
  208.1074 31 19
  208.1094 41 25
  208.1115 31 19
  208.1135 20 12
  224.0586 51 31
  224.0607 20 12
  224.0628 31 19
  224.0649 20 12
  224.067 31 19
  224.0692 20 12
  224.0713 61 37
  224.0734 31 19
  224.0776 20 12
  241.0192 20 12
  253.2107 21 13
  253.2175 20 12
  255.2017 52 32
  255.2039 104 63
  255.2062 73 44
  255.2084 53 32
  255.2107 117 71
  255.2129 212 129
  255.2152 148 90
  255.2174 149 91
  255.2197 191 116
  255.222 277 169
  255.2242 365 222
  255.2265 397 242
  255.2287 523 319
  255.231 515 314
  255.2332 743 453
  255.2355 450 274
  255.2377 581 354
  255.24 440 268
  255.2422 312 190
  255.2445 130 79
  255.2467 140 85
  255.249 150 91
  255.2513 54 33
  255.2535 33 20
  255.2558 43 26
  255.258 11 7
  255.2648 11 7
  255.3302 11 7
  255.6256 11 7
  256.9153 11 7
  258.324 11 7
  261.187 20 12
  273.2025 20 12
  273.2118 31 19
  273.2142 20 12
  273.2165 31 19
  273.2212 31 19
  273.2235 31 19
  281.1871 20 12
  281.2367 20 12
  299.1877 51 31
  299.1901 31 19
  299.1925 71 43
  299.195 20 12
  299.1974 20 12
  299.1999 61 37
  299.2023 82 50
  299.2047 71 43
  299.2072 61 37
  299.2121 20 12
  299.2145 41 25
  299.2169 20 12
  305.2462 21 13
  305.2487 21 13
  316.3072 21 13
  317.1107 21 13
  317.1835 62 38
  317.186 21 13
  317.1886 41 25
  317.1911 43 26
  317.1936 62 38
  317.1961 191 116
  317.1986 191 116
  317.2011 202 123
  317.2036 360 219
  317.2061 392 239
  317.2087 393 240
  317.2112 457 279
  317.2137 520 317
  317.2162 477 291
  317.2187 350 213
  317.2213 297 181
  317.2238 254 155
  317.2263 190 116
  317.2288 74 45
  317.2313 53 32
  317.2338 53 32
  317.2363 74 45
  317.2388 42 26
  317.2413 11 7
  317.2438 11 7
  318.2147 11 7
  320.1935 11 7
  389.2192 11 7
  391.2204 20 12
  462.2791 20 12
  462.2882 31 19
  462.2912 31 19
  462.2943 61 37
  462.3004 20 12
  462.3034 31 19
  462.3094 20 12
  468.2626 20 12
  472.9089 20 12
  480.2769 20 12
  480.2831 41 25
  480.2862 31 19
  480.2892 102 62
  480.2923 143 87
  480.2954 51 31
  480.2985 112 68
  480.3016 112 68
  480.3047 153 93
  480.3078 204 124
  480.3109 122 74
  480.314 153 93
  480.3171 122 74
  480.3202 133 81
  480.3232 92 56
  480.3264 71 43
  480.3294 82 50
  480.3325 82 50
  480.3356 61 37
  480.3387 31 19
  480.3418 20 12
  480.3449 20 12
  481.2916 20 12
  482.2889 20 12
  524.2747 20 12
  524.2778 20 12
  524.2843 31 19
  524.294 20 12
  542.2927 20 12
  769.5305 20 12
  778.0673 31 19
  778.0712 20 12
  780.4423 20 12
  780.4462 20 12
  780.4502 23 14
  780.4581 43 26
  780.462 11 7
  780.4659 79 48
  780.4699 161 98
  780.4738 129 79
  780.4778 220 134
  780.4818 208 127
  780.4857 550 335
  780.4896 348 212
  780.4935 716 436
  780.4975 771 470
  780.5014 1155 704
  780.5054 1112 678
  780.5093 1316 802
  780.5132 1439 877
  780.5172 1496 912
  780.5211 1399 853
  780.5251 1559 950
  780.529 1575 960
  780.533 1639 999
  780.5369 1611 982
  780.5408 1321 805
  780.5448 1324 807
  780.5487 1023 624
  780.5527 844 514
  780.5566 633 386
  780.5605 786 479
  780.5645 368 224
  780.5684 376 229
  780.5724 290 177
  780.5763 225 137
  780.5803 125 76
  780.5842 63 38
  780.5881 51 31
  780.5921 26 16
  780.6039 45 27
  780.6078 22 13
  781.3768 20 12
  781.4911 20 12
  781.4951 20 12
  781.499 13 8
  781.507 20 12
  781.5109 20 12
  781.5188 20 12
  781.5227 20 12
  781.5306 41 25
  781.5345 20 12
  781.5424 20 12
  781.5543 61 37
  787.506 20 12
  795.457 20 12
  795.4689 20 12
  795.4769 20 12
  795.4808 41 25
  795.4849 31 19
  795.4888 20 12
  795.4968 41 25
  795.5007 31 19
  795.5048 31 19
  807.5485 20 12
  854.3378 20 12
  854.4822 20 12
  854.4863 31 19
  854.4987 61 37
  854.507 51 31
  854.5111 51 31
  854.5193 20 12
  854.5234 20 12
  854.5276 51 31
  854.5317 61 37
  854.5358 122 74
  854.54 82 50
  854.5441 92 56
  854.5482 133 81
  854.5523 92 56
  854.5565 92 56
  854.5605 112 68
  854.5647 122 74
  854.5688 133 81
  854.5729 92 56
  854.5771 173 105
  854.5812 92 56
  854.5853 92 56
  854.5895 71 43
  854.5936 71 43
  854.6018 41 25
  854.61 51 31
  854.6142 71 43
  854.6266 41 25
  855.4847 71 43
  855.493 31 19
  855.4971 31 19
  855.5054 20 12
  855.5095 61 37
  855.5136 20 12
  855.5178 20 12
  855.5219 20 12
  855.526 41 25
  855.5302 20 12
  855.5384 20 12
  855.5425 31 19
  855.5508 31 19
//