ACCESSION: MSBNK-RIKEN_IMS-LQA00249
RECORD_TITLE: PE(18:1/11,12-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$NAME: PE(18:1/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₄NO₉P
CH$EXACT_MASS: 779.510117
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO9P/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/h6,8,14-15,19,22-24,27-28,39-41H,3-5,7,9-13,16-18,20-21,25-26,29-38,44H2,1-2H3,(H,47,48)/b8-6-,15-14-,22-19-,27-23-,28-24-
CH$LINK: INCHIKEY RSGNZKXWUYOQBX-SKIHJHLBSA-N
CH$LINK: PUBCHEM CID:134764973

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$FOCUSED_ION: PRECURSOR_M/Z 778.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0010000900-de8c1e467eec788cc1e9
PK$NUM_PEAK: 327
PK$PEAK: m/z int. rel.int.
  78.96187 20 3
  78.96312 31 5
  78.96814 20 3
  96.95621 20 3
  96.9576 41 6
  96.95899 71 11
  96.96038 82 12
  96.96177 51 8
  96.96316 71 11
  96.96455 71 11
  96.96594 41 6
  113.027 20 3
  135.1197 41 6
  135.1213 20 3
  140.0047 20 3
  140.0063 20 3
  140.008 31 5
  140.0097 51 8
  140.0164 71 11
  140.018 20 3
  149.0859 20 3
  149.091 20 3
  149.0962 41 6
  149.0979 31 5
  149.0997 20 3
  149.1324 20 3
  163.1057 20 3
  163.1129 31 5
  163.1147 41 6
  163.1183 20 3
  167.096 31 5
  167.0978 82 12
  167.0996 82 12
  167.1015 102 16
  167.1033 194 29
  167.1051 214 33
  167.1069 194 29
  167.1088 163 25
  167.1106 143 22
  167.1124 82 12
  167.1142 112 17
  167.116 51 8
  167.1179 82 12
  167.1197 51 8
  167.1234 20 3
  167.127 20 3
  179.0974 51 8
  179.0993 20 3
  179.1012 71 11
  179.103 61 9
  179.1049 71 11
  179.1068 41 6
  179.1087 71 11
  179.1125 31 5
  179.1144 41 6
  179.1219 20 3
  189.0936 20 3
  195.0931 20 3
  195.097 41 6
  195.099 20 3
  195.101 61 9
  195.1029 20 3
  195.1049 61 9
  195.1069 41 6
  195.1088 41 6
  195.1108 20 3
  195.1128 20 3
  196.0303 31 5
  196.0323 31 5
  196.0343 20 3
  196.0362 92 14
  196.0382 41 6
  196.0402 51 8
  196.0422 41 6
  196.0441 20 3
  196.0461 20 3
  196.052 31 5
  201.1602 20 3
  201.1662 31 5
  201.1682 20 3
  201.1743 20 3
  207.0989 31 5
  207.101 41 6
  207.103 20 3
  207.105 41 6
  208.1032 31 5
  208.1053 20 3
  208.1073 31 5
  208.1093 61 9
  208.1114 20 3
  208.1134 41 6
  208.1154 51 8
  208.1175 31 5
  208.1215 20 3
  240.9926 20 3
  240.9992 31 5
  255.1969 41 6
  255.1991 20 3
  255.2036 51 8
  255.2059 143 22
  255.2081 112 17
  255.2104 51 8
  255.2126 153 23
  255.2149 61 9
  255.2172 82 12
  255.2194 71 11
  255.2239 61 9
  255.2262 61 9
  255.2284 20 3
  255.2329 20 3
  255.2375 20 3
  257.001 20 3
  273.2138 20 3
  273.2161 20 3
  273.2185 31 5
  273.2231 31 5
  273.2255 31 5
  273.2325 20 3
  273.2348 21 3
  273.2371 20 3
  280.3639 20 3
  280.3828 42 6
  280.4017 20 3
  280.4419 21 3
  281.1678 21 3
  281.1938 21 3
  281.2151 21 3
  281.2174 21 3
  281.2198 21 3
  281.2222 21 3
  281.2245 83 13
  281.2269 108 16
  281.2292 75 11
  281.2316 162 25
  281.234 229 35
  281.2364 456 69
  281.2387 370 56
  281.2411 622 95
  281.2434 712 108
  281.2458 821 125
  281.2482 788 120
  281.2505 927 141
  281.2529 863 131
  281.2553 647 98
  281.2577 459 70
  281.26 294 45
  281.2624 262 40
  281.2647 241 37
  281.2671 120 18
  281.2695 98 15
  281.2719 33 5
  281.2742 55 8
  281.2766 11 2
  281.279 44 7
  282.2073 11 2
  282.2761 11 2
  282.5962 11 2
  282.8643 11 2
  299.1872 20 3
  299.1896 61 9
  299.192 41 6
  299.1945 61 9
  299.197 92 14
  299.1994 133 20
  299.2018 82 12
  299.2043 61 9
  299.2067 61 9
  299.2091 71 11
  299.2116 31 5
  299.2165 20 3
  299.2238 31 5
  299.2262 20 3
  314.2247 21 3
  315.9278 21 3
  316.2288 31 5
  317.1101 21 3
  317.1328 21 3
  317.1805 31 5
  317.188 42 6
  317.1905 94 14
  317.1931 62 9
  317.1956 84 13
  317.1981 251 38
  317.2006 241 37
  317.2031 305 46
  317.2056 328 50
  317.2081 370 56
  317.2106 466 71
  317.2131 475 72
  317.2157 433 66
  317.2182 392 60
  317.2207 254 39
  317.2232 317 48
  317.2257 159 24
  317.2282 126 19
  317.2307 53 8
  317.2332 74 11
  317.2383 42 6
  317.2408 11 2
  317.2433 31 5
  317.2458 21 3
  317.2609 11 2
  317.5022 11 2
  436.3088 20 3
  445.8594 20 3
  460.2657 20 3
  460.2718 20 3
  460.2778 31 5
  460.2809 31 5
  460.2839 20 3
  460.2869 31 5
  460.299 31 5
  478.2647 31 5
  478.2678 20 3
  478.2708 82 12
  478.2739 51 8
  478.277 61 9
  478.2801 71 11
  478.2832 92 14
  478.2863 143 22
  478.2894 122 19
  478.2924 133 20
  478.2955 173 26
  478.2986 102 16
  478.3017 173 26
  478.3048 112 17
  478.3079 102 16
  478.311 82 12
  478.314 20 3
  478.3171 31 5
  478.3202 61 9
  478.3233 20 3
  478.3295 41 6
  496.241 20 3
  496.2567 20 3
  514.2546 20 3
  514.2578 20 3
  514.2738 41 6
  691.4662 20 3
  704.543 41 6
  704.5729 20 3
  718.5401 20 3
  760.5245 20 3
  776.0349 20 3
  776.0466 20 3
  776.0506 20 3
  776.0545 61 9
  776.0585 20 3
  776.0663 20 3
  776.0703 20 3
  776.0742 20 3
  776.0859 41 6
  776.0899 20 3
  776.0938 41 6
  776.0978 20 3
  776.1252 20 3
  776.1331 20 3
  776.597 20 3
  778.4265 20 3
  778.458 82 12
  778.4619 203 31
  778.4659 384 58
  778.4698 809 123
  778.4738 757 115
  778.4777 1436 218
  778.4816 1559 237
  778.4855 2519 383
  778.4895 3066 466
  778.4934 3908 594
  778.4974 4298 653
  778.5013 5200 790
  778.5052 5855 890
  778.5092 5863 891
  778.5131 5789 880
  778.517 6572 999
  778.521 6189 941
  778.5249 6051 920
  778.5289 6071 923
  778.5328 5889 895
  778.5367 4934 750
  778.5406 3452 525
  778.5446 2651 403
  778.5485 2576 392
  778.5525 1830 278
  778.5564 1149 175
  778.5604 769 117
  778.5643 738 112
  778.5682 401 61
  778.5721 220 33
  778.5761 148 22
  778.58 161 24
  778.584 143 22
  778.5879 75 11
  778.5919 28 4
  778.5958 53 8
  778.5997 122 19
  778.6351 28 4
  778.6548 20 3
  778.9462 23 3
  779.4622 31 5
  779.478 31 5
  779.4819 61 9
  779.4858 31 5
  779.4897 51 8
  779.4937 31 5
  779.4976 51 8
  779.5016 20 3
  779.5055 61 9
  779.5095 102 16
  779.5134 122 19
  779.5173 61 9
  779.5212 102 16
  779.5252 71 11
  779.5292 112 17
  779.5331 61 9
  779.537 61 9
  779.541 31 5
  779.5449 71 11
  779.5488 61 9
  779.5528 31 5
  779.5567 41 6
  779.5607 41 6
  779.5764 20 3
  779.5804 20 3
  779.5922 20 3
  780.0453 20 3
  784.7774 20 3
//