ACCESSION: MSBNK-RIKEN_IMS-LQA00062
RECORD_TITLE: PC(16:0e/17-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$NAME: PC(16:0e/17-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₈P
CH$EXACT_MASS: 807.577802
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C=C\C(O)C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-10-11-12-13-14-15-19-22-25-28-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-27-24-21-18-16-17-20-23-26-29-33-37-44(48)36-32-9-7-2/h9,17-18,20-21,26-27,29-30,32-33,37,44-45,48H,6-8,10-16,19,22-25,28,31,34-36,38-43H2,1-5H3/b20-17-,21-18-,29-26-,30-27-,32-9-,37-33-
CH$LINK: INCHIKEY SQOSNJIJUQUTHJ-YEEHHZRDSA-N
CH$LINK: PUBCHEM CID:134767652

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$FOCUSED_ION: PRECURSOR_M/Z 866.5916581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0011000900-bfd1d5814366d941e0ba
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
  147.1177 20 26
  173.1408 20 26
  201.1579 31 40
  201.1599 20 26
  201.1639 61 79
  201.1659 20 26
  201.1679 41 53
  201.1699 20 26
  201.1719 20 26
  201.1759 31 40
  201.1859 20 26
  227.1735 20 26
  229.1577 20 26
  245.1432 20 26
  245.1521 51 66
  245.1543 51 66
  245.1565 92 120
  245.1587 41 53
  245.1609 20 26
  245.1631 41 53
  246.1605 20 26
  273.1505 20 26
  273.1528 20 26
  274.1424 20 26
  274.1565 20 26
  274.1588 20 26
  274.1635 20 26
  281.2123 61 79
  281.2147 31 40
  281.217 31 40
  281.2194 51 66
  281.2218 41 53
  281.2242 20 26
  281.2265 51 66
  281.2289 61 79
  281.2312 61 79
  281.2336 61 79
  281.236 71 92
  281.2383 31 40
  283.239 20 26
  299.2332 20 26
  299.243 20 26
  325.2061 31 40
  325.2112 20 26
  325.2137 51 66
  325.2162 61 79
  325.2188 41 53
  325.2213 31 40
  325.2239 20 26
  325.2264 41 53
  325.229 20 26
  325.2315 31 40
  343.2063 20 26
  343.2089 51 66
  343.2115 92 120
  343.2141 51 66
  343.2168 61 79
  343.2194 143 186
  343.222 71 92
  343.2246 214 279
  343.2272 163 212
  343.2298 112 146
  343.2325 112 146
  343.235 112 146
  343.2377 31 40
  343.2403 133 173
  343.2429 41 53
  343.2455 41 53
  343.2481 41 53
  343.2508 20 26
  375.2437 20 26
  377.2307 20 26
  377.2389 20 26
  377.2416 31 40
  377.2471 31 40
  448.2905 20 26
  448.3055 20 26
  448.3144 20 26
  448.3174 20 26
  448.3294 41 53
  448.3324 31 40
  448.3353 20 26
  448.3473 20 26
  466.2967 20 26
  466.3059 20 26
  466.3089 20 26
  466.312 31 40
  466.315 20 26
  466.3181 71 92
  466.3211 51 66
  466.3242 51 66
  466.3272 92 120
  466.3303 143 186
  466.3333 102 133
  466.3363 112 146
  466.3394 71 92
  466.3424 31 40
  466.3455 92 120
  466.3485 41 53
  466.3516 51 66
  466.3607 20 26
  695.49 20 26
  721.4551 20 26
  721.4626 31 40
  721.4778 20 26
  721.4816 20 26
  721.4892 20 26
  721.493 20 26
  721.5119 20 26
  722.4749 20 26
  722.4825 31 40
  722.5052 20 26
  790.1065 21 27
  791.8882 21 27
  792.4601 21 27
  792.48 31 40
  792.4879 31 40
  792.4919 73 95
  792.4958 32 42
  792.4998 11 14
  792.5038 64 83
  792.5078 117 152
  792.5117 96 125
  792.5157 151 197
  792.5197 141 184
  792.5237 219 285
  792.5276 321 418
  792.5316 399 520
  792.5356 510 664
  792.5396 445 580
  792.5435 600 781
  792.5475 578 753
  792.5515 527 686
  792.5554 645 840
  792.5594 592 771
  792.5634 767 999
  792.5673 759 989
  792.5714 581 757
  792.5753 649 845
  792.5793 624 813
  792.5833 590 768
  792.5872 458 597
  792.5912 333 434
  792.5952 291 379
  792.5991 203 264
  792.6031 101 132
  792.6071 133 173
  792.611 34 44
  792.615 45 59
  792.619 34 44
  792.623 12 16
  792.627 11 14
  792.6309 33 43
  792.6349 22 29
  792.6826 11 14
  792.7898 11 14
  793.5528 20 26
  793.5568 20 26
  793.5647 41 53
  793.5687 31 40
  793.5766 20 26
  793.5806 41 53
  793.5925 20 26
  806.5432 20 26
  806.5712 20 26
  806.5872 31 40
  807.5653 20 26
  819.5906 20 26
  866.5231 31 40
  866.5314 31 40
  866.5355 20 26
  866.5439 20 26
  866.548 31 40
  866.5522 41 53
  866.5563 31 40
  866.5605 41 53
  866.5646 41 53
  866.5688 20 26
  866.5729 31 40
  866.5771 31 40
  866.5812 20 26
  866.5854 61 79
  866.5895 51 66
  866.5937 41 53
  866.5978 92 120
  866.6061 71 92
  866.6103 61 79
  866.6144 20 26
  866.6186 41 53
  866.6228 71 92
  866.627 20 26
  866.6353 20 26
  866.6394 31 40
  866.6477 20 26
//