MassBank Record: MSBNK-RIKEN_IMS-LQA00186
ACCESSION: MSBNK-RIKEN_IMS-LQA00186
RECORD_TITLE: PE(16:0/7-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$NAME: PE(16:0/7-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H74NO9P
CH$EXACT_MASS: 779.510117
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-40(45)33-29-27-31-35-43(47)53-41(39-52-54(48,49)51-37-36-44)38-50-42(46)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-29,32,40-41,45H,3-4,6,8-10,12,14-16,18,20-22,24,26,30-31,33-39,44H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,25-23-,29-27-,32-28+
CH$LINK: INCHIKEY
ODGYCKYFMDFSGI-CJOHKFJISA-N
CH$LINK: PUBCHEM
CID:134754652
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-0010000900-9b8652e45ea1405e9a65
PK$NUM_PEAK: 273
PK$PEAK: m/z int. rel.int.
78.95731 7 11
78.95982 7 11
78.96483 7 11
96.95818 7 11
96.96096 7 11
96.96374 7 11
96.96791 7 11
115.0346 7 11
115.0376 10 16
115.0391 7 11
115.0406 14 22
115.0421 10 16
115.0436 10 16
135.1156 7 11
140.0056 10 16
140.0106 7 11
140.0122 7 11
140.0139 7 11
140.0172 7 11
141.0526 14 22
141.056 7 11
141.0576 7 11
141.061 7 11
141.0627 7 11
141.066 7 11
149.1299 7 11
168.034 7 11
168.0468 10 16
175.1514 7 11
196.0276 7 11
196.0296 14 22
196.0316 17 27
196.0336 10 16
196.0355 24 38
196.0375 7 11
196.0395 14 22
196.0434 7 11
196.0454 7 11
196.0494 7 11
201.1535 7 11
201.1575 7 11
201.1595 7 11
201.1615 7 11
201.1635 7 11
201.1655 17 27
201.1696 7 11
201.1716 17 27
201.1736 7 11
201.1756 10 16
227.1775 7 11
227.1796 7 11
227.1966 10 16
227.1987 10 16
227.2009 10 16
241.2133 7 11
245.1828 7 11
253.2166 7 11
255.1941 10 16
255.2031 24 38
255.2053 10 16
255.2076 24 38
255.2098 14 22
255.2121 24 38
255.2143 41 65
255.2166 34 54
255.2189 20 32
255.2211 37 59
255.2234 48 76
255.2256 65 103
255.2279 78 123
255.2301 65 103
255.2324 95 150
255.2346 95 150
255.2369 75 119
255.2391 61 97
255.2414 34 54
255.2437 20 32
255.2459 31 49
255.2482 17 27
255.2504 14 22
255.2549 10 16
255.2572 7 11
255.2594 7 11
271.2136 10 16
271.2159 7 11
271.2206 7 11
281.2146 14 22
281.2169 24 38
281.2193 14 22
281.2217 17 27
281.224 48 76
281.2264 20 32
281.2288 58 92
281.2311 10 16
281.2335 37 59
281.2359 44 70
281.2382 24 38
281.2406 54 85
281.243 37 59
281.2453 48 76
281.2477 75 119
281.2501 54 85
281.2524 58 92
281.2548 24 38
281.2572 44 70
281.2595 20 32
281.2619 10 16
281.2643 7 11
281.2666 10 16
281.269 10 16
281.2714 7 11
299.1916 10 16
299.1941 14 22
299.1965 7 11
299.1989 7 11
299.2014 14 22
299.2038 20 32
299.2063 10 16
299.2087 7 11
299.2258 7 11
299.2429 7 11
317.1977 10 16
317.2027 24 38
317.2052 31 49
317.2078 34 54
317.2103 17 27
317.2128 27 43
317.2153 31 49
317.2178 17 27
317.2203 10 16
317.2228 14 22
317.2253 10 16
317.2354 7 11
325.2036 7 11
325.2061 10 16
325.2086 14 22
325.2137 20 32
325.2188 10 16
325.2214 14 22
325.2239 14 22
325.2265 7 11
325.229 7 11
325.2367 10 16
343.209 10 16
343.2116 10 16
343.2142 10 16
343.2169 17 27
343.2195 24 38
343.2221 44 70
343.2247 20 32
343.2273 20 32
343.2299 41 65
343.2325 34 54
343.2351 10 16
343.2378 17 27
343.2404 17 27
343.243 14 22
343.2456 10 16
343.2482 7 11
434.2629 7 11
434.2776 10 16
436.2735 10 16
436.2853 7 11
452.2491 7 11
452.2581 20 32
452.2611 7 11
452.2641 17 27
452.2671 10 16
452.2701 10 16
452.2731 20 32
452.2761 17 27
452.2791 24 38
452.2821 14 22
452.2851 10 16
452.2881 14 22
452.2911 24 38
452.2941 20 32
452.2971 7 11
452.3001 7 11
478.2741 10 16
478.2803 10 16
478.2834 10 16
478.2865 17 27
478.2896 10 16
478.2927 7 11
478.2957 14 22
478.2988 20 32
478.3019 10 16
478.305 7 11
478.3081 10 16
478.3112 10 16
478.3143 17 27
493.357 7 11
522.2563 7 11
628.5289 7 11
693.4946 7 11
704.4918 10 16
704.5067 10 16
704.5217 7 11
704.5255 14 22
704.5292 20 32
704.533 20 32
704.5367 27 43
704.5405 14 22
704.5442 24 38
704.5479 34 54
704.5517 10 16
704.5554 20 32
704.5592 7 11
704.5629 17 27
704.5667 10 16
704.5704 37 59
704.5742 7 11
704.5779 10 16
704.5891 10 16
704.6003 7 11
718.5451 7 11
776.0521 7 11
776.06 7 11
776.0836 7 11
778.432 10 16
778.4359 24 38
778.4399 14 22
778.4438 20 32
778.4478 62 98
778.4517 79 125
778.4556 52 82
778.4595 100 158
778.4635 45 71
778.4674 35 55
778.4714 122 193
778.4753 159 252
778.4792 182 288
778.4832 241 382
778.4871 327 518
778.491 342 541
778.495 355 562
778.4989 472 747
778.5029 429 679
778.5068 557 882
778.5107 532 842
778.5146 555 879
778.5186 561 888
778.5225 631 999
778.5265 494 782
778.5304 440 697
778.5344 516 817
778.5383 425 673
778.5422 264 418
778.5461 321 508
778.5501 260 412
778.554 270 427
778.558 146 231
778.5619 124 196
778.5659 124 196
778.5698 51 81
778.5737 44 70
778.5776 44 70
778.5816 43 68
778.5855 19 30
778.5895 7 11
778.5934 10 16
778.6013 7 11
778.7903 7 11
779.4913 7 11
779.4952 7 11
779.4992 17 27
779.515 20 32
779.5189 10 16
779.5228 10 16
779.5268 14 22
779.5307 7 11
779.5425 7 11
//