MassBank Record: MSBNK-RIKEN_IMS-LQA00162
ACCESSION: MSBNK-RIKEN_IMS-LQA00162
RECORD_TITLE: PC(18:2/17,18-EpETE); 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$NAME: PC(18:2/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H78NO9P
CH$EXACT_MASS: 819.541417
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C46H78NO9P/c1-6-8-9-10-11-12-13-14-15-18-21-24-27-30-33-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-34-31-28-25-22-19-16-17-20-23-26-29-32-35-44-43(7-2)56-44/h11-12,14-16,19-20,23,25,28-29,32,42-44H,6-10,13,17-18,21-22,24,26-27,30-31,33-41H2,1-5H3/b12-11-,15-14-,19-16-,23-20-,28-25-,32-29-
CH$LINK: INCHIKEY
JSUVBCHGXNXVAR-WTYYGTQTSA-N
CH$LINK: PUBCHEM
CID:134742247
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 878.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0udi-0031000090-23a6ae6a5779236f892d
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
215.1785 7 71
255.2082 10 101
255.2127 7 71
255.215 7 71
255.2172 7 71
255.2217 10 101
255.2263 7 71
259.1681 10 101
259.1703 10 101
259.1726 7 71
259.1749 14 141
279.2123 7 71
279.2146 14 141
279.217 17 172
279.2193 37 373
279.2217 31 313
279.2241 34 343
279.2264 31 313
279.2288 51 515
279.2311 58 585
279.2335 51 515
279.2358 41 414
279.2382 37 373
279.2406 31 313
279.2429 27 272
279.2453 10 101
279.2523 10 101
279.2547 7 71
299.1873 7 71
299.1971 7 71
299.1995 7 71
299.2019 10 101
299.2044 7 71
299.2093 10 101
317.1881 7 71
317.1932 14 141
317.1957 7 71
317.1982 17 172
317.2007 17 172
317.2032 20 202
317.2057 14 141
317.2083 37 373
317.2108 24 242
317.2133 34 343
317.2158 27 272
317.2183 10 101
317.2208 10 101
317.2233 14 141
317.2258 20 202
317.2309 14 141
317.2334 10 101
486.284 7 71
504.2887 7 71
504.2918 7 71
504.295 7 71
504.2982 7 71
504.3045 7 71
504.3172 14 141
504.3204 10 101
504.333 10 101
804.4576 7 71
804.4616 7 71
804.4656 10 101
804.4696 14 141
804.4736 17 172
804.4777 20 202
804.4816 37 373
804.4857 65 656
804.4896 37 373
804.4937 51 515
804.4976 58 585
804.5016 61 616
804.5057 65 656
804.5096 61 616
804.5137 71 716
804.5176 65 656
804.5217 88 888
804.5256 99 999
804.5297 82 827
804.5336 68 686
804.5377 82 827
804.5417 44 444
804.5457 48 484
804.5497 58 585
804.5536 54 545
804.5577 24 242
804.5617 31 313
804.5657 24 242
804.5697 34 343
804.5737 14 141
804.5777 10 101
804.5817 7 71
804.5897 10 101
878.5062 7 71
878.5104 7 71
878.5145 10 101
878.5271 10 101
878.5355 10 101
878.5438 10 101
878.548 7 71
878.5522 10 101
878.5564 14 141
878.5605 24 242
878.5689 14 141
878.5731 10 101
878.5815 14 141
878.5856 14 141
878.5898 17 172
878.594 7 71
878.5982 7 71
878.6024 7 71
878.6066 7 71
878.6233 7 71
878.64 7 71
878.6777 7 71
879.552 7 71
//