MassBank Record: MSBNK-RIKEN_IMS-LQA00165
ACCESSION: MSBNK-RIKEN_IMS-LQA00165
RECORD_TITLE: PC(18:2/8,9-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$NAME: PC(18:2/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H78NO9P
CH$EXACT_MASS: 819.541417
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H78NO9P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-29-28-31-35-44-43(56-44)34-30-26-24-22-15-13-11-9-7-2/h9,11,14-16,18-19,22,26,28,30-31,42-44H,6-8,10,12-13,17,20-21,23-25,27,29,32-41H2,1-5H3/b11-9-,16-14-,19-18-,22-15-,30-26-,31-28-
CH$LINK: INCHIKEY
VKLCFLBMMDKXSY-BPEZJWSISA-N
CH$LINK: PUBCHEM
CID:134773369
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-0021000090-0592194e03aa5e30a4b4
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
155.0723 10 70
167.068 10 70
224.0621 10 70
255.2054 10 70
255.2076 10 70
255.2166 10 70
255.2279 10 70
279.2141 10 70
279.2211 20 140
279.2235 36 251
279.2258 41 286
279.2282 36 251
279.2306 36 251
279.2329 36 251
279.2353 82 573
279.2376 46 321
279.24 46 321
279.2423 15 105
279.2447 15 105
279.2471 15 105
279.2518 25 175
279.2542 10 70
299.1843 10 70
317.1926 20 140
317.2027 25 175
317.2052 51 356
317.2077 20 140
317.2102 31 217
317.2127 25 175
317.2153 36 251
317.2178 46 321
317.2203 20 140
317.2228 20 140
317.2253 36 251
317.2278 10 70
317.2303 10 70
317.2429 10 70
504.2631 10 70
504.2916 10 70
504.2947 10 70
504.3106 10 70
504.3138 15 105
504.3264 20 140
504.3296 15 105
804.4579 15 105
804.4619 10 70
804.4659 25 175
804.4739 25 175
804.4779 36 251
804.4819 41 286
804.4859 36 251
804.4899 66 461
804.4939 41 286
804.4979 71 496
804.5019 71 496
804.5059 87 608
804.5099 102 713
804.5139 66 461
804.5179 112 782
804.5219 82 573
804.5259 107 748
804.5299 112 782
804.5339 102 713
804.5379 143 999
804.5419 97 678
804.546 82 573
804.5499 66 461
804.554 92 643
804.5579 20 140
804.562 46 321
804.566 71 496
804.5699 15 105
804.574 15 105
804.5779 15 105
804.582 10 70
804.5939 10 70
804.602 10 70
878.5233 10 70
878.5317 10 70
878.54 15 105
878.5484 10 70
878.5568 15 105
878.561 20 140
878.5693 15 105
878.5735 20 140
878.5986 10 70
//