MassBank Record: MSBNK-RIKEN_IMS-LQA00230
ACCESSION: MSBNK-RIKEN_IMS-LQA00230
RECORD_TITLE: PE(18:0/11,12-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$NAME: PE(18:0/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H76NO9P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$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/h6,8,19,22-24,27-28,39-41H,3-5,7,9-18,20-21,25-26,29-38,44H2,1-2H3,(H,47,48)/b8-6-,22-19-,27-23-,28-24-
CH$LINK: INCHIKEY
IZMPDQRFNMXLJH-QBMKYDCVSA-N
CH$LINK: PUBCHEM
CID:134740079
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-0152100900-4010828f26a80e57b060
PK$NUM_PEAK: 230
PK$PEAK: m/z int. rel.int.
78.95674 20 31
135.118 20 31
140.0047 20 31
140.0097 31 49
140.0114 20 31
140.013 31 49
140.0164 20 31
140.0181 20 31
149.0963 31 49
149.098 20 31
149.1014 20 31
163.113 20 31
167.0961 20 31
167.0979 51 80
167.0997 112 176
167.1034 71 111
167.1052 41 64
167.107 102 160
167.1089 82 129
167.1107 102 160
167.1125 92 144
167.1143 51 80
167.1161 20 31
167.118 20 31
167.1198 20 31
179.0994 31 49
179.1013 41 64
179.1032 51 80
179.1051 61 96
179.1069 41 64
179.1088 82 129
179.1107 82 129
179.1126 51 80
179.1145 31 49
195.0932 20 31
195.0992 20 31
195.1011 31 49
195.1031 31 49
195.1051 20 31
195.107 31 49
195.109 20 31
195.111 31 49
196.0325 31 49
196.0364 31 49
196.0384 31 49
196.0423 20 31
196.0443 51 80
196.0463 20 31
196.0483 20 31
201.1684 20 31
201.1724 20 31
207.1032 41 64
207.1052 31 49
207.1073 20 31
208.1014 31 49
208.1034 41 64
208.1095 20 31
208.1116 20 31
208.1156 20 31
208.1177 41 64
208.1217 20 31
214.046 20 31
227.1805 20 31
227.1933 31 49
253.2176 31 49
253.2198 20 31
253.2265 20 31
253.2333 20 31
255.2017 31 49
255.204 20 31
255.2063 20 31
255.2085 41 64
255.2108 71 111
255.213 20 31
255.2153 41 64
255.2175 41 64
255.2198 61 96
255.222 20 31
255.2243 31 49
273.2282 31 49
281.1871 21 33
282.3785 20 31
282.3903 21 33
282.3951 21 33
282.9407 21 33
283.235 20 31
283.2398 31 49
283.2422 20 31
283.2445 51 80
283.2469 73 114
283.2493 126 198
283.2517 126 198
283.2541 253 397
283.2564 391 613
283.2588 359 563
283.2612 466 731
283.2635 467 732
283.2659 522 819
283.2683 500 784
283.2707 522 819
283.273 286 449
283.2754 181 284
283.2778 170 267
283.2802 106 166
283.2825 64 100
283.2849 86 135
283.2873 42 66
283.2897 42 66
283.2944 11 17
284.2737 11 17
284.2761 11 17
299.1926 31 49
299.1974 21 33
299.1999 20 31
299.2023 31 49
299.2048 31 49
299.2072 31 49
299.2097 20 31
299.2121 31 49
299.2194 21 33
306.0775 21 33
317.1861 41 64
317.1886 31 49
317.1911 124 194
317.1936 62 97
317.1961 62 97
317.1986 165 259
317.2011 114 179
317.2037 238 373
317.2062 187 293
317.2087 216 339
317.2112 237 372
317.2137 237 372
317.2162 186 292
317.2188 103 162
317.2213 113 177
317.2238 143 224
317.2263 144 226
317.2288 61 96
317.2313 51 80
317.2338 41 64
318.2197 20 31
343.2256 20 31
361.2364 20 31
409.2596 20 31
419.2735 20 31
462.282 51 80
462.2881 20 31
462.2911 20 31
462.2971 31 49
462.3032 41 64
462.3062 20 31
462.3093 20 31
462.3184 20 31
462.3245 20 31
480.2798 20 31
480.286 31 49
480.2891 41 64
480.2921 61 96
480.2952 41 64
480.2983 51 80
480.3014 112 176
480.3045 82 129
480.3076 112 176
480.3107 82 129
480.3138 71 111
480.3169 51 80
480.32 133 209
480.3231 71 111
480.3262 71 111
480.3293 112 176
480.3323 31 49
480.3354 51 80
480.3385 20 31
480.3416 20 31
480.354 20 31
496.2485 20 31
496.2611 20 31
514.3007 20 31
688.4772 20 31
688.4883 20 31
688.492 20 31
688.4995 31 49
688.5142 31 49
780.4496 20 31
780.4535 20 31
780.4575 20 31
780.4614 42 66
780.4653 62 97
780.4693 94 147
780.4732 137 215
780.4772 223 350
780.4811 171 268
780.485 184 289
780.489 237 372
780.4929 294 461
780.4969 262 411
780.5008 350 549
780.5048 503 789
780.5087 536 841
780.5126 360 565
780.5166 637 999
780.5205 537 842
780.5245 503 789
780.5284 625 980
780.5323 461 723
780.5363 568 891
780.5402 490 768
780.5442 580 910
780.5482 404 634
780.5521 426 668
780.556 176 276
780.5599 151 237
780.5639 208 326
780.5678 141 221
780.5718 131 205
780.5757 44 69
780.5797 57 89
780.5836 11 17
780.5875 11 17
780.5955 21 33
780.5994 21 33
780.6033 20 31
780.6072 20 31
780.6151 11 17
781.5103 20 31
781.5142 20 31
781.5221 31 49
781.5339 31 49
781.5536 31 49
//