ACCESSION: MSBNK-RIKEN_IMS-LQA00176
RECORD_TITLE: PE(16:0/14-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$NAME: PE(16:0/14-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₄NO₉P
CH$EXACT_MASS: 779.510117
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO9P/c1-3-5-7-9-11-12-13-14-15-19-22-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-23-20-17-16-18-21-25-29-33-40(45)32-28-24-10-8-6-4-2/h6,8,16-17,21,23-25,27-29,33,40-41,45H,3-5,7,9-15,18-20,22,26,30-32,34-39,44H2,1-2H3,(H,48,49)/b8-6-,17-16-,25-21-,27-23-,28-24-,33-29+
CH$LINK: INCHIKEY HHJJTYMYHYKVOT-NRMGEOPPSA-N
CH$LINK: PUBCHEM CID:134735159

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$SPLASH: splash10-004i-0042000900-e50924a00eabc93423b9
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  107.0898 7 71
  161.1273 10 101
  161.1362 7 71
  179.1007 7 71
  179.1045 7 71
  179.1083 7 71
  196.0299 17 172
  196.0338 7 71
  196.0398 7 71
  205.1154 7 71
  205.1235 7 71
  205.1255 7 71
  205.1275 7 71
  207.1127 7 71
  227.1969 7 71
  227.2011 7 71
  228.2125 7 71
  234.1269 7 71
  255.2101 7 71
  255.2123 7 71
  255.2146 20 202
  255.2168 10 101
  255.2191 10 101
  255.2213 37 373
  255.2236 17 172
  255.2258 48 484
  255.2281 41 414
  255.2303 48 484
  255.2326 34 343
  255.2349 54 545
  255.2371 20 202
  255.2394 44 444
  255.2416 27 272
  255.2439 31 313
  255.2461 10 101
  255.2484 7 71
  255.2506 7 71
  256.2344 7 71
  281.2171 7 71
  281.2219 7 71
  281.2242 10 101
  281.2266 10 101
  281.229 7 71
  281.2314 20 202
  281.2337 17 172
  281.2361 7 71
  281.2384 14 141
  281.2408 7 71
  281.2432 31 313
  281.2455 27 272
  281.2479 34 343
  281.2503 27 272
  281.2526 27 272
  281.255 7 71
  281.2574 14 141
  281.2645 10 101
  299.1943 7 71
  317.1978 7 71
  317.2004 10 101
  317.2029 20 202
  317.2054 14 141
  317.2079 7 71
  317.2104 17 172
  317.213 20 202
  317.2155 17 172
  317.218 24 242
  317.2205 10 101
  317.223 7 71
  317.2255 7 71
  317.228 7 71
  325.1986 7 71
  325.2165 7 71
  325.219 7 71
  343.2039 10 101
  343.2065 7 71
  343.2118 14 141
  343.2144 7 71
  343.217 17 172
  343.2196 17 172
  343.2222 10 101
  343.2248 7 71
  343.2274 14 141
  343.23 17 172
  343.2327 14 141
  343.2353 24 242
  343.2379 17 172
  343.2405 10 101
  343.2457 7 71
  343.2484 14 141
  363.169 7 71
  363.1905 7 71
  434.2865 7 71
  452.255 7 71
  452.2761 10 101
  452.2791 7 71
  452.2821 17 172
  452.2881 7 71
  452.3 7 71
  540.2725 7 71
  628.5393 7 71
  691.441 7 71
  704.5251 7 71
  778.4354 7 71
  778.4472 17 172
  778.4551 31 313
  778.459 10 101
  778.463 14 141
  778.4669 41 414
  778.4708 54 545
  778.4747 54 545
  778.4787 51 515
  778.4826 61 616
  778.4866 65 656
  778.4905 75 757
  778.4944 61 616
  778.4984 82 827
  778.5023 99 999
  778.5062 95 959
  778.5102 85 858
  778.5141 88 888
  778.5181 82 827
  778.522 82 827
  778.5259 75 757
  778.5298 48 484
  778.5338 92 928
  778.5377 75 757
  778.5417 37 373
  778.5456 41 414
  778.5496 7 71
  778.5535 37 373
  778.5574 20 202
  778.5613 27 272
  778.5653 10 101
  778.5692 7 71
  779.4632 10 101
  779.4868 10 101
//