ACCESSION: MSBNK-RIKEN_IMS-LQA00248
RECORD_TITLE: PE(18:1/11,12-EET); 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$NAME: PE(18:1/11,12-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-25-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-30-26-22-19-20-24-28-32-41-40(53-41)31-27-23-10-8-6-4-2/h14-15,19,22-24,27-28,39-41H,3-13,16-18,20-21,25-26,29-38,44H2,1-2H3,(H,47,48)/b15-14-,22-19-,27-23-,28-24-
CH$LINK: INCHIKEY DEWWKGYDXQGLDG-JRTWBABGSA-N
CH$LINK: PUBCHEM CID:134726428

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$SPLASH: splash10-001i-0153100900-8534094294a84ceebb01
PK$NUM_PEAK: 248
PK$PEAK: m/z int. rel.int.
  78.96157 20 26
  78.96282 31 40
  135.1227 20 26
  135.1244 20 26
  140.0061 20 26
  140.0078 51 66
  140.0095 41 53
  140.0111 20 26
  140.0128 31 40
  140.0145 20 26
  140.0228 20 26
  149.096 41 53
  149.0977 31 40
  152.9907 20 26
  152.9924 20 26
  152.9959 20 26
  152.9994 20 26
  153.0011 20 26
  163.1163 20 26
  167.0958 20 26
  167.0977 31 40
  167.0995 71 92
  167.1013 61 79
  167.1031 51 66
  167.1049 122 157
  167.1068 102 131
  167.1086 143 184
  167.1104 92 119
  167.1122 112 144
  167.1141 61 79
  167.1159 41 53
  167.1177 31 40
  167.1195 41 53
  179.0991 20 26
  179.101 31 40
  179.1029 51 66
  179.1048 61 79
  179.1067 51 66
  179.1086 61 79
  179.1105 51 66
  179.1124 41 53
  179.1142 71 92
  179.1161 31 40
  196.0342 41 53
  196.0361 41 53
  196.0381 31 40
  196.0401 31 40
  196.0421 20 26
  196.044 20 26
  203.1764 20 26
  203.1804 20 26
  207.1009 20 26
  207.3649 20 26
  208.1032 20 26
  208.1052 20 26
  208.1072 20 26
  208.1093 20 26
  208.1113 51 66
  208.1133 31 40
  208.1154 51 66
  208.1194 20 26
  253.2105 20 26
  253.215 20 26
  253.2195 20 26
  255.2262 31 40
  255.233 20 26
  255.2443 20 26
  257.2137 20 26
  257.216 31 40
  257.2228 71 92
  257.225 31 40
  257.2273 71 92
  257.2318 61 79
  257.2341 31 40
  271.2375 20 26
  275.228 20 26
  275.2327 20 26
  275.235 20 26
  275.2397 20 26
  275.242 20 26
  275.2467 20 26
  275.2491 41 53
  275.2538 20 26
  280.3664 21 27
  280.3829 21 27
  280.4113 21 27
  281.1513 21 27
  281.2223 42 54
  281.2294 31 40
  281.2318 212 273
  281.2341 171 220
  281.2365 236 304
  281.2389 408 526
  281.2412 462 596
  281.2436 502 647
  281.2459 739 953
  281.2483 645 831
  281.2507 663 855
  281.2531 612 789
  281.2554 472 608
  281.2578 375 483
  281.2602 225 290
  281.2625 171 220
  281.2649 42 54
  281.2672 54 70
  281.2696 42 54
  281.272 76 98
  281.2744 21 27
  281.2767 53 68
  281.2791 21 27
  281.4329 11 14
  281.5868 11 14
  282.2454 20 26
  282.4398 21 27
  301.2091 41 53
  301.2115 82 106
  301.214 20 26
  301.2165 51 66
  301.2189 20 26
  301.2214 71 92
  301.2238 92 119
  301.2263 82 106
  301.2287 41 53
  303.2377 21 27
  308.0651 21 27
  317.4698 21 27
  318.242 21 27
  319.1992 20 26
  319.2043 31 40
  319.2068 51 66
  319.2093 135 174
  319.2119 179 231
  319.2144 262 338
  319.2169 231 298
  319.2194 295 380
  319.222 327 422
  319.2245 421 543
  319.227 315 406
  319.2295 422 544
  319.232 284 366
  319.2345 263 339
  319.2371 336 433
  319.2396 199 257
  319.2421 115 148
  319.2446 64 82
  319.2472 63 81
  319.2497 11 14
  319.2522 32 41
  319.2547 42 54
  319.2572 32 41
  320.2235 11 14
  389.2327 20 26
  404.2538 20 26
  417.233 20 26
  417.2618 20 26
  460.2694 20 26
  460.2755 20 26
  460.2816 20 26
  460.2846 31 40
  460.2906 20 26
  460.2997 20 26
  460.3027 20 26
  460.3118 20 26
  478.2562 20 26
  478.2623 41 53
  478.2685 20 26
  478.2716 20 26
  478.2747 61 79
  478.2778 41 53
  478.2809 51 66
  478.287 102 131
  478.2901 92 119
  478.2932 82 106
  478.2963 112 144
  478.2994 41 53
  478.3025 102 131
  478.3055 163 210
  478.3086 82 106
  478.3117 31 40
  478.3148 51 66
  478.3179 20 26
  478.321 31 40
  478.3271 20 26
  478.3364 20 26
  481.2756 20 26
  498.265 41 53
  498.2681 20 26
  498.2712 20 26
  516.2572 20 26
  516.2604 20 26
  516.2668 20 26
  516.2797 20 26
  544.2686 20 26
  544.2718 41 53
  544.2751 20 26
  544.2784 20 26
  693.4542 20 26
  706.5422 20 26
  706.6022 20 26
  780.4334 20 26
  780.4413 41 53
  780.4453 41 53
  780.4492 41 53
  780.4531 62 80
  780.457 93 120
  780.461 61 79
  780.465 64 82
  780.4689 66 85
  780.4728 131 169
  780.4767 129 166
  780.4807 143 184
  780.4847 209 269
  780.4886 277 357
  780.4926 423 545
  780.4965 439 566
  780.5004 436 562
  780.5043 585 754
  780.5083 488 629
  780.5123 633 816
  780.5162 620 799
  780.5201 588 758
  780.524 698 900
  780.528 755 973
  780.5319 775 999
  780.5359 741 955
  780.5399 482 621
  780.5438 744 959
  780.5477 485 625
  780.5516 436 562
  780.5556 381 491
  780.5596 260 335
  780.5635 135 174
  780.5674 113 146
  780.5714 80 103
  780.5753 100 129
  780.5792 56 72
  780.5832 11 14
  780.5872 48 62
  780.5911 11 14
  780.6029 12 15
  780.6108 11 14
  780.6187 20 26
  780.6502 11 14
  781.3915 11 14
  781.502 31 40
  781.5138 31 40
  781.5256 31 40
  781.5375 20 26
//