MassBank Record: MSBNK-RIKEN_IMS-LQA00238
ACCESSION: MSBNK-RIKEN_IMS-LQA00238
RECORD_TITLE: PE(18:0/5,6-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$NAME: PE(18:0/5,6-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H78NO9P
CH$EXACT_MASS: 783.541417
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCC1OC1C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H78NO9P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-30-32-41-40(53-41)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14,20,22,26,28,39-41H,3-11,13,15-19,21,23-25,27,29-38,44H2,1-2H3,(H,47,48)/b14-12-,22-20-,28-26-
CH$LINK: INCHIKEY
HQMYOTCTIJQSEE-TUIFFQSSSA-N
CH$LINK: PUBCHEM
CID:134736195
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 782.5341436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0142100900-41c2e87a9ebd2f28f79b
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
83.05169 31 81
97.241 20 52
99.04134 20 52
99.05258 20 52
137.1345 41 107
140.0079 20 52
140.0096 20 52
140.0129 20 52
163.1508 20 52
177.1672 20 52
191.1677 20 52
191.1696 31 81
191.1716 31 81
191.1735 31 81
191.1755 20 52
191.1774 51 133
191.1794 41 107
191.1813 92 241
191.1833 51 133
191.1872 20 52
191.1891 20 52
196.0265 20 52
196.0305 41 107
196.0403 31 81
219.171 31 81
219.1752 20 52
253.2064 20 52
253.2132 20 52
253.2177 51 133
257.2413 20 52
275.2261 20 52
275.2331 20 52
281.2346 20 52
281.2369 20 52
281.244 20 52
283.2281 21 55
283.2376 31 81
283.24 21 55
283.2423 41 107
283.2447 41 107
283.2471 51 133
283.2495 93 243
283.2518 103 269
283.2542 123 322
283.2566 217 567
283.2589 289 756
283.2613 342 894
283.2637 238 622
283.2661 236 617
283.2685 227 594
283.2708 144 377
283.2732 175 458
283.2756 134 350
283.278 83 217
283.2803 51 133
283.2827 41 107
283.2851 20 52
283.2874 21 55
283.2922 20 52
297.2459 20 52
301.1998 20 52
301.2072 20 52
301.2096 20 52
301.2121 20 52
301.2219 20 52
301.2243 20 52
301.2292 51 133
319.1973 31 81
319.2023 20 52
319.2048 20 52
319.2099 51 133
319.2124 71 186
319.2149 41 107
319.2174 92 241
319.22 112 293
319.2225 112 293
319.225 153 400
319.2275 194 507
319.23 122 319
319.2326 133 348
319.2351 102 267
319.2376 133 348
319.2401 20 52
319.2426 102 267
319.2452 71 186
319.2477 31 81
319.2502 20 52
337.2996 20 52
462.2916 20 52
462.2947 31 81
480.2866 20 52
480.2896 41 107
480.2958 31 81
480.2989 71 186
480.302 31 81
480.3051 82 214
480.3082 102 267
480.3113 92 241
480.3144 51 133
480.3175 31 81
480.3206 31 81
480.3237 51 133
480.3268 31 81
480.3299 31 81
480.3329 20 52
498.2565 20 52
516.2647 20 52
700.481 20 52
700.4885 20 52
700.4997 31 81
700.5034 20 52
714.5058 20 52
716.525 21 55
780.0568 20 52
780.0765 20 52
780.0883 31 81
782.4428 20 52
782.4665 20 52
782.4705 62 162
782.4783 31 81
782.4823 21 55
782.4902 51 133
782.4941 42 110
782.498 41 107
782.502 63 165
782.5059 115 301
782.5099 178 466
782.5139 168 439
782.5178 232 607
782.5217 243 635
782.5257 138 361
782.5296 319 834
782.5336 327 855
782.5375 309 808
782.5415 308 805
782.5454 329 860
782.5494 382 999
782.5533 340 889
782.5573 297 777
782.5612 213 557
782.5652 266 696
782.5691 159 416
782.5731 138 361
782.577 149 390
782.5809 53 139
782.5849 84 220
782.5889 53 139
782.5967 42 110
782.6007 31 81
782.6046 31 81
782.6086 20 52
782.6283 31 81
783.5167 20 52
783.5206 20 52
783.5364 20 52
//