ACCESSION: MSBNK-RIKEN_IMS-LQA00058
RECORD_TITLE: PC(16:0e/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$NAME: PC(16:0e/14-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₈P
CH$EXACT_MASS: 807.577802
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-15-16-17-18-21-24-27-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-26-23-20-19-22-25-29-33-37-44(48)36-32-28-13-11-9-7-2/h9,11,19-20,25-26,28-30,32-33,37,44-45,48H,6-8,10,12-18,21-24,27,31,34-36,38-43H2,1-5H3/b11-9-,20-19-,29-25-,30-26-,32-28-,37-33+
CH$LINK: INCHIKEY NRHQQNZLIZMBFU-UEVVREJESA-N
CH$LINK: PUBCHEM CID:134753375

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$SPLASH: splash10-0006-0001000900-003e9e37b88c298ce14d
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  107.0914 20 71
  109.1012 20 71
  161.1363 20 71
  205.1256 20 71
  281.2265 31 110
  281.2336 20 71
  317.2128 20 71
  325.2112 31 110
  325.2188 20 71
  325.229 20 71
  343.2115 31 110
  343.2168 41 145
  343.2194 20 71
  343.222 20 71
  343.2246 31 110
  343.2272 41 145
  343.2299 31 110
  343.2325 31 110
  343.2351 51 181
  343.2377 31 110
  343.2455 20 71
  377.2554 20 71
  377.2581 31 110
  448.3324 20 71
  466.3029 20 71
  466.3151 31 110
  466.3211 31 110
  466.3272 61 216
  466.3303 20 71
  466.3394 31 110
  466.3425 20 71
  466.3486 61 216
  721.4551 20 71
  721.4968 20 71
  721.512 20 71
  738.5106 21 74
  791.5469 21 74
  792.496 31 110
  792.5039 31 110
  792.5079 41 145
  792.5118 41 145
  792.5158 145 514
  792.5198 145 514
  792.5237 31 110
  792.5277 146 517
  792.5317 115 407
  792.5357 146 517
  792.5397 230 815
  792.5436 198 701
  792.5476 251 889
  792.5516 270 956
  792.5555 135 478
  792.5595 198 701
  792.5635 230 815
  792.5674 241 854
  792.5714 242 857
  792.5754 251 889
  792.5794 282 999
  792.5834 41 145
  792.5873 115 407
  792.5913 123 436
  792.5953 52 184
  792.5992 82 290
  792.6072 31 110
  792.6111 41 145
  792.6231 31 110
  806.5673 20 71
  807.5133 20 71
  866.4568 31 110
  866.5315 20 71
  866.544 20 71
  866.5565 20 71
  866.5648 20 71
  866.5814 20 71
  866.5855 20 71
  866.5897 20 71
  866.5938 31 110
  866.6021 20 71
  866.6146 20 71
//