MassBank Record: MSBNK-RIKEN_IMS-LQA00158
ACCESSION: MSBNK-RIKEN_IMS-LQA00158
RECORD_TITLE: PC(18:2/11,12-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$NAME: PC(18:2/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H78NO9P
CH$EXACT_MASS: 819.541417
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H78NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-24-28-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-29-25-22-23-27-31-35-44-43(56-44)34-30-26-13-11-9-7-2/h9,11,14-15,17-18,22,25-27,30-31,42-44H,6-8,10,12-13,16,19-21,23-24,28-29,32-41H2,1-5H3/b11-9-,15-14-,18-17-,25-22-,30-26-,31-27-
CH$LINK: INCHIKEY
JUVMJWRCAAPENW-QINFLXBLSA-N
CH$LINK: PUBCHEM
CID:134742476
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-0021000090-6ea6db9de7402e644566
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
167.1013 10 51
167.1031 15 77
167.1049 15 77
167.1068 10 51
167.1086 15 77
167.1104 15 77
167.1122 10 51
168.0383 10 51
179.1048 10 51
179.1067 10 51
179.1086 15 77
195.0969 10 51
207.0968 10 51
208.101 15 77
208.1051 10 51
208.1153 10 51
224.0625 10 51
224.0668 10 51
255.2013 10 51
255.2216 10 51
279.2144 15 77
279.2168 31 159
279.2191 20 102
279.2215 25 128
279.2239 46 236
279.2262 82 420
279.2286 36 184
279.2309 51 261
279.2333 61 313
279.2357 51 261
279.238 61 313
279.2404 31 159
279.2427 41 210
279.2451 31 159
279.2474 20 102
279.2498 15 77
279.2569 10 51
317.193 10 51
317.198 15 77
317.2005 15 77
317.203 31 159
317.2055 31 159
317.2081 36 184
317.2106 56 287
317.2131 46 236
317.2156 82 420
317.2181 20 102
317.2206 41 210
317.2231 10 51
317.2256 25 128
317.2307 10 51
486.2994 10 51
504.2885 15 77
504.2948 10 51
504.3012 15 77
504.3043 10 51
504.3075 15 77
504.3107 10 51
504.317 15 77
504.3202 41 210
504.3234 15 77
504.3297 10 51
504.3329 10 51
524.2668 10 51
542.278 10 51
793.4779 10 51
804.4495 20 102
804.4534 10 51
804.4575 25 128
804.4655 20 102
804.4695 15 77
804.4734 46 236
804.4775 56 287
804.4815 15 77
804.4855 77 394
804.4895 87 446
804.4935 77 394
804.4975 87 446
804.5015 87 446
804.5055 154 789
804.5095 195 999
804.5135 154 789
804.5175 123 630
804.5215 139 712
804.5255 154 789
804.5295 154 789
804.5335 133 681
804.5375 103 528
804.5415 108 553
804.5455 123 630
804.5495 108 553
804.5535 82 420
804.5575 61 313
804.5615 51 261
804.5655 51 261
804.5695 31 159
804.5735 31 159
804.5775 20 102
804.5815 10 51
804.5855 15 77
804.6016 15 77
805.5344 10 51
805.5464 15 77
805.5704 10 51
878.481 10 51
878.4893 15 77
878.4977 10 51
878.5018 10 51
878.5186 10 51
878.5228 20 102
878.527 20 102
878.5353 25 128
878.5395 10 51
878.5437 25 128
878.5479 25 128
878.5521 25 128
878.5562 41 210
878.5604 25 128
878.5688 10 51
878.5729 31 159
878.5813 31 159
878.5855 41 210
878.5897 25 128
878.5939 25 128
878.598 10 51
//