MassBank Record: MSBNK-RIKEN_IMS-LQA00249
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
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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
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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
//