ACCESSION: MSBNK-RIKEN_IMS-LQA00259
RECORD_TITLE: PE(18:1/18-HETE); 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$NAME: PE(18:1/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 782.055
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-40(45)4-2/h11-12,14-15,17-18,23-24,26-27,40-41,45H,3-10,13,16,19-22,25,28-39,44H2,1-2H3,(H,48,49)/b12-11-,17-14-,18-15-,26-23-,27-24-
CH$LINK: INCHIKEY FFQLAUAVQCLGTO-SCJWGXKZSA-N
CH$LINK: PUBCHEM CID:134729316

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$FOCUSED_ION: PRECURSOR_M/Z 780.5184935
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0159-0056000900-cdc6ea6874157bd7d6bf
PK$NUM_PEAK: 266
PK$PEAK: m/z int. rel.int.
  78.95619 20 21
  140.0091 20 21
  140.0141 20 21
  140.0191 20 21
  196.0338 41 43
  196.0358 20 21
  196.0397 20 21
  196.0476 20 21
  196.0496 20 21
  217.1842 41 43
  217.1883 31 33
  217.1904 51 54
  217.1925 20 21
  217.1946 31 33
  217.1966 20 21
  217.1987 41 43
  217.2008 20 21
  217.2029 61 65
  217.2091 20 21
  227.1905 20 21
  227.1969 31 33
  227.199 41 43
  227.2118 20 21
  241.0076 31 33
  241.0208 20 21
  241.207 20 21
  242.0141 20 21
  243.1921 31 33
  243.1943 31 33
  243.1965 20 21
  243.1987 41 43
  253.2147 31 33
  253.2237 20 21
  255.2169 41 43
  255.2191 41 43
  255.2214 61 65
  255.2259 20 21
  255.2281 82 87
  255.2304 82 87
  255.2327 61 65
  255.2349 71 75
  255.2372 41 43
  255.2394 82 87
  255.2417 61 65
  255.2462 41 43
  255.2507 31 33
  256.2435 20 21
  257.2179 20 21
  257.2224 20 21
  257.2247 41 43
  257.2292 20 21
  257.236 20 21
  261.1659 20 21
  261.1728 61 65
  261.175 71 75
  261.1773 51 54
  261.1796 102 108
  261.1819 102 108
  261.1841 71 75
  261.1864 184 195
  261.1887 173 183
  261.191 112 119
  261.1933 71 75
  261.1956 41 43
  261.1978 61 65
  261.2001 61 65
  261.2024 31 33
  261.2047 20 21
  275.23 20 21
  275.2323 31 33
  275.2347 20 21
  275.2394 20 21
  280.3708 31 33
  280.3732 21 22
  280.3921 21 22
  281.1486 21 22
  281.1983 21 22
  281.2078 21 22
  281.2243 11 12
  281.2267 62 66
  281.2291 63 67
  281.2314 116 123
  281.2338 178 188
  281.2362 223 236
  281.2385 338 358
  281.2409 349 369
  281.2433 438 464
  281.2456 628 665
  281.248 480 508
  281.2504 490 519
  281.2527 543 575
  281.2551 277 293
  281.2574 351 371
  281.2598 213 225
  281.2622 181 192
  281.2646 96 102
  281.2669 105 111
  281.2693 32 34
  281.2717 32 34
  281.274 11 12
  281.2764 11 12
  281.2787 11 12
  281.2811 22 23
  282.2379 11 12
  282.2522 31 33
  282.2593 11 12
  283.213 11 12
  301.1917 20 21
  301.1966 31 33
  301.2014 31 33
  301.2039 112 119
  301.2064 133 141
  301.2088 92 97
  301.2113 82 87
  301.2137 194 205
  301.2162 92 97
  301.2186 194 205
  301.221 92 97
  301.2235 163 172
  301.226 122 129
  301.2284 41 43
  301.2308 61 65
  301.2333 31 33
  301.2357 20 21
  317.2156 20 21
  318.199 20 21
  318.2241 21 22
  318.2443 21 22
  318.2568 21 22
  318.355 21 22
  318.8461 21 22
  319.1838 21 22
  319.1939 32 34
  319.1964 64 68
  319.199 21 22
  319.2015 22 23
  319.204 97 103
  319.2065 76 80
  319.209 129 137
  319.2115 294 311
  319.2141 481 509
  319.2166 479 507
  319.2191 551 583
  319.2216 725 767
  319.2242 944 999
  319.2267 889 941
  319.2292 767 812
  319.2317 799 846
  319.2343 577 611
  319.2368 480 508
  319.2393 489 517
  319.2418 273 289
  319.2444 197 208
  319.2469 120 127
  319.2494 109 115
  319.2519 88 93
  319.2544 77 81
  319.2595 33 35
  319.2645 11 12
  319.9431 11 12
  320.2384 11 12
  333.2091 11 12
  389.2102 20 21
  389.2269 20 21
  392.2335 20 21
  435.399 20 21
  437.6985 20 21
  460.2693 20 21
  460.2754 41 43
  460.2814 20 21
  460.2845 41 43
  460.2875 20 21
  460.2935 31 33
  460.2996 31 33
  478.2715 31 33
  478.2776 41 43
  478.2807 20 21
  478.2838 82 87
  478.2869 61 65
  478.29 133 141
  478.2931 71 75
  478.2962 112 119
  478.2993 82 87
  478.3023 41 43
  478.3054 61 65
  478.3085 51 54
  478.3116 61 65
  478.3147 51 54
  478.3178 51 54
  478.3239 20 21
  516.2571 31 33
  516.2732 31 33
  516.2828 20 21
  554.2881 20 21
  695.4548 20 21
  706.4598 20 21
  706.4749 20 21
  706.4786 51 54
  706.4824 51 54
  706.4861 31 33
  706.4899 51 54
  706.4936 20 21
  706.4974 61 65
  706.5011 41 43
  706.5086 20 21
  706.5124 112 119
  706.5161 61 65
  706.5198 112 119
  706.5236 51 54
  706.5273 61 65
  706.5311 31 33
  706.5349 41 43
  706.5424 61 65
  706.5461 31 33
  778.0862 31 33
  778.102 20 21
  780.4258 51 54
  780.4337 20 21
  780.4377 20 21
  780.4416 41 43
  780.4456 71 75
  780.4495 102 108
  780.4534 84 89
  780.4574 43 46
  780.4613 109 115
  780.4653 138 146
  780.4692 153 162
  780.4731 133 141
  780.4771 99 105
  780.481 173 183
  780.485 167 177
  780.4889 321 340
  780.4929 483 511
  780.4968 456 483
  780.5007 492 521
  780.5047 569 602
  780.5086 616 652
  780.5126 693 733
  780.5165 730 773
  780.5204 825 873
  780.5244 860 910
  780.5283 941 996
  780.5323 617 653
  780.5362 696 737
  780.5402 731 774
  780.5441 620 656
  780.548 523 553
  780.5519 388 411
  780.5559 273 289
  780.5599 341 361
  780.5638 218 231
  780.5677 185 196
  780.5717 103 109
  780.5756 79 84
  780.5796 57 60
  780.5835 46 49
  780.5875 23 24
  780.5914 27 29
  780.5953 12 13
  780.5993 11 12
  780.6072 20 21
  781.5102 20 21
  781.5141 11 12
  781.5181 20 21
  781.5299 41 43
  781.5417 20 21
//