MassBank Record: MSBNK-RIKEN_IMS-LQA00248
ACCESSION: MSBNK-RIKEN_IMS-LQA00248
RECORD_TITLE: PE(18:1/11,12-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$NAME: PE(18:1/11,12-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H76NO9P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC
CH$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/h14-15,19,22-24,27-28,39-41H,3-13,16-18,20-21,25-26,29-38,44H2,1-2H3,(H,47,48)/b15-14-,22-19-,27-23-,28-24-
CH$LINK: INCHIKEY
DEWWKGYDXQGLDG-JRTWBABGSA-N
CH$LINK: PUBCHEM
CID:134726428
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-0153100900-8534094294a84ceebb01
PK$NUM_PEAK: 248
PK$PEAK: m/z int. rel.int.
78.96157 20 26
78.96282 31 40
135.1227 20 26
135.1244 20 26
140.0061 20 26
140.0078 51 66
140.0095 41 53
140.0111 20 26
140.0128 31 40
140.0145 20 26
140.0228 20 26
149.096 41 53
149.0977 31 40
152.9907 20 26
152.9924 20 26
152.9959 20 26
152.9994 20 26
153.0011 20 26
163.1163 20 26
167.0958 20 26
167.0977 31 40
167.0995 71 92
167.1013 61 79
167.1031 51 66
167.1049 122 157
167.1068 102 131
167.1086 143 184
167.1104 92 119
167.1122 112 144
167.1141 61 79
167.1159 41 53
167.1177 31 40
167.1195 41 53
179.0991 20 26
179.101 31 40
179.1029 51 66
179.1048 61 79
179.1067 51 66
179.1086 61 79
179.1105 51 66
179.1124 41 53
179.1142 71 92
179.1161 31 40
196.0342 41 53
196.0361 41 53
196.0381 31 40
196.0401 31 40
196.0421 20 26
196.044 20 26
203.1764 20 26
203.1804 20 26
207.1009 20 26
207.3649 20 26
208.1032 20 26
208.1052 20 26
208.1072 20 26
208.1093 20 26
208.1113 51 66
208.1133 31 40
208.1154 51 66
208.1194 20 26
253.2105 20 26
253.215 20 26
253.2195 20 26
255.2262 31 40
255.233 20 26
255.2443 20 26
257.2137 20 26
257.216 31 40
257.2228 71 92
257.225 31 40
257.2273 71 92
257.2318 61 79
257.2341 31 40
271.2375 20 26
275.228 20 26
275.2327 20 26
275.235 20 26
275.2397 20 26
275.242 20 26
275.2467 20 26
275.2491 41 53
275.2538 20 26
280.3664 21 27
280.3829 21 27
280.4113 21 27
281.1513 21 27
281.2223 42 54
281.2294 31 40
281.2318 212 273
281.2341 171 220
281.2365 236 304
281.2389 408 526
281.2412 462 596
281.2436 502 647
281.2459 739 953
281.2483 645 831
281.2507 663 855
281.2531 612 789
281.2554 472 608
281.2578 375 483
281.2602 225 290
281.2625 171 220
281.2649 42 54
281.2672 54 70
281.2696 42 54
281.272 76 98
281.2744 21 27
281.2767 53 68
281.2791 21 27
281.4329 11 14
281.5868 11 14
282.2454 20 26
282.4398 21 27
301.2091 41 53
301.2115 82 106
301.214 20 26
301.2165 51 66
301.2189 20 26
301.2214 71 92
301.2238 92 119
301.2263 82 106
301.2287 41 53
303.2377 21 27
308.0651 21 27
317.4698 21 27
318.242 21 27
319.1992 20 26
319.2043 31 40
319.2068 51 66
319.2093 135 174
319.2119 179 231
319.2144 262 338
319.2169 231 298
319.2194 295 380
319.222 327 422
319.2245 421 543
319.227 315 406
319.2295 422 544
319.232 284 366
319.2345 263 339
319.2371 336 433
319.2396 199 257
319.2421 115 148
319.2446 64 82
319.2472 63 81
319.2497 11 14
319.2522 32 41
319.2547 42 54
319.2572 32 41
320.2235 11 14
389.2327 20 26
404.2538 20 26
417.233 20 26
417.2618 20 26
460.2694 20 26
460.2755 20 26
460.2816 20 26
460.2846 31 40
460.2906 20 26
460.2997 20 26
460.3027 20 26
460.3118 20 26
478.2562 20 26
478.2623 41 53
478.2685 20 26
478.2716 20 26
478.2747 61 79
478.2778 41 53
478.2809 51 66
478.287 102 131
478.2901 92 119
478.2932 82 106
478.2963 112 144
478.2994 41 53
478.3025 102 131
478.3055 163 210
478.3086 82 106
478.3117 31 40
478.3148 51 66
478.3179 20 26
478.321 31 40
478.3271 20 26
478.3364 20 26
481.2756 20 26
498.265 41 53
498.2681 20 26
498.2712 20 26
516.2572 20 26
516.2604 20 26
516.2668 20 26
516.2797 20 26
544.2686 20 26
544.2718 41 53
544.2751 20 26
544.2784 20 26
693.4542 20 26
706.5422 20 26
706.6022 20 26
780.4334 20 26
780.4413 41 53
780.4453 41 53
780.4492 41 53
780.4531 62 80
780.457 93 120
780.461 61 79
780.465 64 82
780.4689 66 85
780.4728 131 169
780.4767 129 166
780.4807 143 184
780.4847 209 269
780.4886 277 357
780.4926 423 545
780.4965 439 566
780.5004 436 562
780.5043 585 754
780.5083 488 629
780.5123 633 816
780.5162 620 799
780.5201 588 758
780.524 698 900
780.528 755 973
780.5319 775 999
780.5359 741 955
780.5399 482 621
780.5438 744 959
780.5477 485 625
780.5516 436 562
780.5556 381 491
780.5596 260 335
780.5635 135 174
780.5674 113 146
780.5714 80 103
780.5753 100 129
780.5792 56 72
780.5832 11 14
780.5872 48 62
780.5911 11 14
780.6029 12 15
780.6108 11 14
780.6187 20 26
780.6502 11 14
781.3915 11 14
781.502 31 40
781.5138 31 40
781.5256 31 40
781.5375 20 26
//