MassBank Record: MSBNK-RIKEN_IMS-LQA00247
ACCESSION: MSBNK-RIKEN_IMS-LQA00247
RECORD_TITLE: PE(18:1/10-HDoHE); 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$NAME: PE(18:1/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C45H76NO9P
CH$EXACT_MASS: 805.525767
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H76NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46)55-45(49)37-33-29-25-24-27-31-35-42(47)34-30-26-22-20-14-12-10-8-6-4-2/h6,8,12,14,16-17,22,25-27,29-31,34,42-43,47H,3-5,7,9-11,13,15,18-21,23-24,28,32-33,35-41,46H2,1-2H3,(H,50,51)/b8-6-,14-12-,17-16-,26-22-,29-25-,31-27-,34-30+
CH$LINK: INCHIKEY
UQIVYXQHOJQQHM-PFPHDYFVSA-N
CH$LINK: PUBCHEM
CID:134771274
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 804.5184935
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0141000090-66a493bb9a458e524742
PK$NUM_PEAK: 192
PK$PEAK: m/z int. rel.int.
135.1158 31 36
135.119 20 23
135.1207 20 23
137.0911 20 23
140.0107 20 23
140.0141 20 23
153.0828 41 48
153.0862 41 48
153.088 51 60
153.0897 82 96
153.0915 82 96
153.0932 41 48
153.095 61 71
153.0967 31 36
153.1002 61 71
153.102 20 23
161.1272 31 36
161.1307 31 36
161.1361 61 71
161.1433 20 23
181.0716 20 23
181.0754 31 36
181.0773 20 23
181.0792 51 60
181.0811 41 48
181.083 41 48
181.0849 41 48
181.0887 31 36
181.0906 41 48
181.0963 20 23
190.1324 20 23
190.1363 20 23
196.0278 31 36
196.0337 51 60
196.0356 41 48
196.0376 31 36
196.0396 31 36
196.0534 20 23
227.1669 20 23
227.1754 20 23
227.1818 31 36
253.2077 20 23
253.2167 20 23
261.2637 20 23
281.2075 20 23
281.2146 31 36
281.2169 20 23
281.2193 84 98
281.2217 42 49
281.2241 116 136
281.2264 178 208
281.2288 116 136
281.2312 190 223
281.2335 180 211
281.2359 169 198
281.2383 454 532
281.2406 266 312
281.243 383 449
281.2454 585 685
281.2477 565 662
281.2501 427 500
281.2524 448 525
281.2548 329 385
281.2572 256 300
281.2596 171 200
281.2619 118 138
281.2643 117 137
281.2667 43 50
281.269 20 23
281.2714 32 37
281.2737 53 62
281.2809 41 48
281.7307 11 13
299.2282 31 36
299.2307 20 23
299.238 31 36
299.2404 20 23
299.2453 31 36
325.1985 20 23
325.201 31 36
325.2036 20 23
325.2061 20 23
325.2112 31 36
325.2137 41 48
325.2162 41 48
325.2188 71 83
325.2213 51 60
325.2239 20 23
325.2264 20 23
325.229 31 36
325.2315 20 23
325.2366 20 23
325.2392 20 23
343.1985 20 23
343.209 20 23
343.2115 51 60
343.2142 71 83
343.2168 102 119
343.2194 92 108
343.222 194 227
343.2246 204 239
343.2273 133 156
343.2299 133 156
343.2325 153 179
343.2351 163 191
343.2377 61 71
343.2403 82 96
343.2429 71 83
343.2455 51 60
343.2482 61 71
343.2508 20 23
343.2534 20 23
344.237 20 23
460.2596 20 23
460.2717 20 23
460.2777 31 36
460.2868 20 23
460.2929 20 23
460.2989 20 23
460.305 20 23
478.2615 20 23
478.2646 31 36
478.2677 31 36
478.2708 41 48
478.2739 20 23
478.2769 51 60
478.2801 41 48
478.2831 31 36
478.2862 61 71
478.2893 92 108
478.2924 82 96
478.2955 71 83
478.2986 82 96
478.3016 41 48
478.3047 31 36
478.3078 82 96
478.3109 51 60
478.3232 31 36
478.3264 20 23
540.2756 20 23
719.4714 20 23
736.5226 20 23
804.4459 51 60
804.4539 61 71
804.4579 32 37
804.4619 42 49
804.4659 168 197
804.4699 86 101
804.4739 75 88
804.4779 142 166
804.4819 120 141
804.4859 217 254
804.4899 319 374
804.4939 333 390
804.4979 458 536
804.5019 434 508
804.5059 683 800
804.5099 524 614
804.5139 630 738
804.5179 605 709
804.5219 720 843
804.5259 696 815
804.5299 853 999
804.5339 719 842
804.5379 715 837
804.5419 481 563
804.5459 569 666
804.5499 369 432
804.5539 303 355
804.5579 311 364
804.562 267 313
804.5659 122 143
804.5699 156 183
804.5739 54 63
804.5779 77 90
804.582 55 64
804.5859 33 39
804.59 33 39
804.5939 32 37
804.598 21 25
804.606 20 23
805.4947 20 23
805.4987 31 36
805.5027 41 48
805.5067 20 23
805.5147 31 36
805.5228 41 48
805.5267 61 71
805.5347 20 23
805.5508 20 23
805.5548 20 23
805.5668 20 23
//