ACCESSION: MSBNK-RIKEN_IMS-LQA00242
RECORD_TITLE: PE(18:0/8-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$NAME: PE(18:0/8-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-26-29-33-40(45)32-28-24-22-20-14-12-10-8-6-4-2/h6,8,12,14,22,24,26,28-29,32,40-41,45H,3-5,7,9-11,13,15-21,23,25,27,30-31,33-39,44H2,1-2H3,(H,48,49)/b8-6-,14-12-,24-22-,29-26-,32-28+
CH$LINK: INCHIKEY MDXOCCGNLKLUPZ-UNVVUJHJSA-N
CH$LINK: PUBCHEM CID:134749113

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$SPLASH: splash10-001i-0041000900-2b7795df0889950b0951
PK$NUM_PEAK: 205
PK$PEAK: m/z int. rel.int.
  111.0865 20 33
  127.0782 20 33
  140.0094 20 33
  140.0178 20 33
  152.9906 20 33
  155.0604 20 33
  155.0639 31 52
  155.0657 51 85
  155.0675 20 33
  155.0692 71 118
  155.071 41 68
  155.0727 71 118
  155.0745 41 68
  155.0762 41 68
  155.078 20 33
  155.0797 20 33
  161.1275 51 85
  161.1293 31 52
  161.1311 20 33
  161.1329 31 52
  161.1347 31 52
  161.1365 31 52
  163.1523 20 33
  196.0262 20 33
  196.0341 20 33
  196.038 20 33
  196.04 20 33
  201.1501 20 33
  201.16 31 52
  201.164 20 33
  201.1721 20 33
  253.2081 31 52
  253.2126 31 52
  253.2193 20 33
  253.2238 20 33
  253.2306 20 33
  255.1968 20 33
  255.199 20 33
  255.2013 61 102
  255.2035 41 68
  255.2058 20 33
  255.208 82 137
  255.2103 92 153
  255.2125 71 118
  255.2148 61 102
  255.217 41 68
  255.2193 20 33
  255.2216 20 33
  255.2238 20 33
  280.0143 20 33
  281.2315 20 33
  281.2339 20 33
  281.2386 51 85
  281.241 41 68
  281.2434 20 33
  281.2457 41 68
  281.2481 20 33
  281.2505 51 85
  281.2528 51 85
  281.2552 31 52
  281.2576 31 52
  281.2599 31 52
  281.2647 31 52
  283.2393 20 33
  283.2416 20 33
  283.2464 31 52
  283.2488 93 155
  283.2512 82 137
  283.2535 176 293
  283.2559 239 398
  283.2583 321 534
  283.2607 208 346
  283.263 205 341
  283.2654 321 534
  283.2678 277 461
  283.2701 186 310
  283.2725 298 496
  283.2749 186 310
  283.2773 82 137
  283.2796 72 120
  283.282 31 52
  283.2844 51 85
  283.2868 20 33
  299.1823 31 52
  299.1847 31 52
  299.1871 41 68
  299.1896 31 52
  299.192 82 137
  299.1945 41 68
  299.1969 51 85
  299.1993 61 102
  299.2018 20 33
  299.2042 61 102
  299.2067 51 85
  299.2091 41 68
  299.2115 20 33
  299.214 31 52
  299.2238 20 33
  317.188 31 52
  317.193 41 68
  317.1955 61 102
  317.1981 71 118
  317.2006 112 186
  317.2031 153 255
  317.2056 133 221
  317.2081 163 271
  317.2106 102 170
  317.2131 102 170
  317.2156 143 238
  317.2181 184 306
  317.2207 112 186
  317.2232 82 137
  317.2257 102 170
  317.2282 20 33
  317.2307 31 52
  317.2332 41 68
  317.2357 31 52
  317.2383 20 33
  317.2433 31 52
  417.2268 31 52
  417.2326 31 52
  417.2383 31 52
  417.2412 20 33
  417.2441 20 33
  417.2499 20 33
  417.2614 20 33
  417.2701 20 33
  418.2535 31 52
  457.2318 20 33
  462.2993 20 33
  462.3024 31 52
  462.3054 20 33
  480.2882 20 33
  480.2913 31 52
  480.2944 20 33
  480.2975 41 68
  480.3006 31 52
  480.3036 41 68
  480.3068 41 68
  480.3098 61 102
  480.3129 71 118
  480.316 92 153
  480.3191 20 33
  480.3222 41 68
  480.3253 71 118
  480.3315 31 52
  480.3346 20 33
  480.3439 20 33
  496.257 31 52
  496.2602 20 33
  544.2581 41 68
  544.2614 41 68
  544.2646 20 33
  544.2811 41 68
  544.2844 31 52
  544.2877 20 33
  589.3735 20 33
  706.5301 31 52
  706.5526 31 52
  780.4285 31 52
  780.4324 31 52
  780.4364 20 33
  780.4403 20 33
  780.4443 41 68
  780.4482 31 52
  780.4521 71 118
  780.4561 62 103
  780.46 41 68
  780.464 83 138
  780.4679 53 88
  780.4719 105 175
  780.4758 115 191
  780.4797 107 178
  780.4837 205 341
  780.4876 287 478
  780.4916 230 383
  780.4955 430 716
  780.4995 423 704
  780.5034 423 704
  780.5073 488 813
  780.5113 457 761
  780.5152 600 999
  780.5192 586 976
  780.5231 578 962
  780.527 557 927
  780.531 533 887
  780.5349 475 791
  780.5389 320 533
  780.5428 354 589
  780.5468 450 749
  780.5507 363 604
  780.5546 284 473
  780.5586 98 163
  780.5625 120 200
  780.5665 154 256
  780.5704 175 291
  780.5743 76 127
  780.5783 33 55
  780.5822 57 95
  780.5862 22 37
  780.5901 11 18
  780.5941 21 35
  780.598 44 73
  780.6019 24 40
  781.4931 31 52
//