MassBank Record: MSBNK-RIKEN_IMS-LQA00250
ACCESSION: MSBNK-RIKEN_IMS-LQA00250
RECORD_TITLE: PE(18:1/12-HEPE); 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$NAME: PE(18:1/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H74NO9P
CH$EXACT_MASS: 779.510117
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-22-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-23-20-19-21-25-29-33-40(45)32-28-24-10-8-6-4-2/h6,8,14-15,20-21,23-25,28-29,33,40-41,45H,3-5,7,9-13,16-19,22,26-27,30-32,34-39,44H2,1-2H3,(H,48,49)/b8-6-,15-14-,23-20-,25-21-,28-24-,33-29+
CH$LINK: INCHIKEY
NBDOVCKTMSWUHJ-XWDIIIDDSA-N
CH$LINK: PUBCHEM
CID:134751619
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-0143000900-88383e93ad77a4a7cace
PK$NUM_PEAK: 321
PK$PEAK: m/z int. rel.int.
78.95579 10 10
78.95955 10 10
78.96206 10 10
78.96582 10 10
93.0781 10 10
107.0847 15 14
107.0891 15 14
109.0988 15 14
109.1003 10 10
109.1017 10 10
109.1032 15 14
109.1047 10 10
121.1018 10 10
135.1085 10 10
135.1101 15 14
135.115 10 10
135.1167 20 19
135.1183 20 19
135.1199 10 10
135.1232 10 10
140.0016 10 10
140.0033 10 10
140.0066 15 14
140.0083 10 10
140.01 41 39
140.0116 10 10
140.0133 20 19
140.015 41 39
140.0183 25 24
163.1078 10 10
163.1096 10 10
163.1114 31 30
163.1132 25 24
163.115 10 10
163.1168 10 10
178.0399 10 10
179.0939 20 19
179.0958 20 19
179.0977 20 19
179.0996 41 39
179.1015 97 93
179.1033 143 137
179.1052 153 146
179.1071 143 137
179.109 122 117
179.1109 122 117
179.1128 107 102
179.1147 61 58
179.1166 20 19
179.1185 15 14
179.1241 10 10
180.115 10 10
180.1169 10 10
181.1219 10 10
196.0267 20 19
196.0306 51 49
196.0326 31 30
196.0346 51 49
196.0366 51 49
196.0385 36 34
196.0405 41 39
196.0425 25 24
196.0445 31 30
196.0464 20 19
196.0484 15 14
196.0504 10 10
201.1526 15 14
201.1606 10 10
201.1626 15 14
201.1666 10 10
201.1706 10 10
201.1726 15 14
207.0952 46 44
207.0972 10 10
207.0993 10 10
207.1094 20 19
207.1155 10 10
208.0934 10 10
208.0995 25 24
208.1015 15 14
208.1036 31 30
208.1056 36 34
208.1076 51 49
208.1097 66 63
208.1117 31 30
208.1137 56 53
208.1158 25 24
208.1178 15 14
208.1198 20 19
208.1219 15 14
225.1796 10 10
227.1827 10 10
255.1928 10 10
255.195 10 10
255.1973 25 24
255.1995 25 24
255.2018 41 39
255.204 66 63
255.2063 76 73
255.2085 56 53
255.2108 97 93
255.213 92 88
255.2153 51 49
255.2176 31 30
255.2198 36 34
255.2221 20 19
255.2243 41 39
255.2266 10 10
255.2288 10 10
255.2311 10 10
255.2333 20 19
255.2401 15 14
273.2166 20 19
273.2189 15 14
273.2306 20 19
273.2375 10 10
281.1871 10 10
281.206 10 10
281.2178 15 14
281.2202 16 15
281.2226 37 35
281.2249 26 25
281.2273 83 79
281.2297 111 106
281.232 158 151
281.2344 185 177
281.2368 254 243
281.2391 367 351
281.2415 465 444
281.2439 497 475
281.2462 600 573
281.2486 675 645
281.251 686 655
281.2533 568 542
281.2557 403 385
281.2581 295 282
281.2604 274 262
281.2628 193 184
281.2652 59 56
281.2675 96 92
281.2699 43 41
281.2723 32 31
281.2746 32 31
281.2794 10 10
282.2528 10 10
299.1827 15 14
299.1852 20 19
299.1876 31 30
299.1901 51 49
299.1925 36 34
299.1949 66 63
299.1974 51 49
299.1998 66 63
299.2023 97 93
299.2047 107 102
299.2072 71 68
299.2096 61 58
299.212 36 34
299.2145 20 19
299.2169 20 19
299.2194 25 24
299.2242 31 30
306.112 10 10
316.2217 26 25
316.7865 10 10
317.1784 21 20
317.1809 16 15
317.1834 42 40
317.186 16 15
317.1885 32 31
317.191 147 140
317.1935 142 136
317.196 89 85
317.1985 250 239
317.201 362 346
317.2036 382 365
317.2061 517 494
317.2086 501 478
317.2111 518 495
317.2136 566 541
317.2161 426 407
317.2186 392 374
317.2211 324 309
317.2237 261 249
317.2262 175 167
317.2287 128 122
317.2312 59 56
317.2337 70 67
317.2362 43 41
317.2387 43 41
317.2412 21 20
317.2438 16 15
317.2463 27 26
317.2488 10 10
331.2267 10 10
331.2293 10 10
447.327 10 10
460.2572 10 10
460.2663 15 14
460.2693 10 10
460.2723 20 19
460.2754 25 24
460.2784 20 19
460.2814 10 10
460.2845 10 10
460.2875 10 10
460.2905 10 10
460.2935 10 10
460.2996 20 19
478.2529 10 10
478.256 10 10
478.2591 15 14
478.2622 15 14
478.2653 15 14
478.2683 31 30
478.2714 31 30
478.2745 41 39
478.2776 87 83
478.2807 82 78
478.2838 92 88
478.2869 92 88
478.2899 112 107
478.293 107 102
478.2961 158 151
478.2992 66 63
478.3023 158 151
478.3054 76 73
478.3085 66 63
478.3116 61 58
478.3146 41 39
478.3177 25 24
478.3208 10 10
478.3239 36 34
478.327 10 10
496.2291 10 10
496.2448 15 14
496.2511 15 14
496.2574 10 10
514.2488 10 10
514.252 10 10
514.2552 10 10
514.2648 20 19
514.268 20 19
514.2776 10 10
515.2604 10 10
553.2917 10 10
587.3442 10 10
587.3476 10 10
587.3544 15 14
587.3578 10 10
587.3681 10 10
587.3715 15 14
587.3818 10 10
628.5536 10 10
669.4175 10 10
776.0317 10 10
776.0396 10 10
776.0671 10 10
776.0868 11 11
778.4194 10 10
778.4234 25 24
778.4273 10 10
778.4313 46 44
778.4352 41 39
778.4391 10 10
778.4431 33 32
778.447 33 32
778.4509 67 64
778.4549 137 131
778.4588 154 147
778.4628 248 237
778.4667 306 292
778.4706 299 286
778.4745 418 399
778.4785 550 525
778.4824 701 670
778.4864 668 638
778.4903 832 795
778.4943 905 864
778.4982 854 816
778.5021 881 841
778.506 1004 959
778.51 1046 999
778.5139 1009 964
778.5179 1022 976
778.5218 817 780
778.5258 707 675
778.5297 640 611
778.5336 472 451
778.5375 466 445
778.5415 339 324
778.5454 275 263
778.5494 224 214
778.5533 155 148
778.5573 119 114
778.5612 74 71
778.5651 69 66
778.569 75 72
778.573 71 68
778.5769 6 6
778.5809 11 11
778.5887 19 18
778.5927 11 11
778.5966 10 10
778.6005 10 10
779.4551 10 10
779.459 10 10
779.463 20 19
779.4669 25 24
779.4709 15 14
779.4748 20 19
779.4788 20 19
779.4827 25 24
779.4866 25 24
779.4906 36 34
779.4945 15 14
779.5024 15 14
779.5142 10 10
779.5182 15 14
779.53 15 14
779.5339 10 10
//