MassBank Record: MSBNK-RIKEN_IMS-LQA00029
ACCESSION: MSBNK-RIKEN_IMS-LQA00029
RECORD_TITLE: PC(15:0/8,9-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$NAME: PC(15:0/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H76NO9P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-6-8-10-12-14-16-17-18-20-22-24-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44(3,4)5)52-43(46)34-30-26-25-28-32-41-40(53-41)31-27-23-21-19-15-13-11-9-7-2/h9,11,15,19,23,25,27-28,39-41H,6-8,10,12-14,16-18,20-22,24,26,29-38H2,1-5H3/b11-9-,19-15-,27-23-,28-25-
CH$LINK: INCHIKEY
UTMGIJTULGNMIK-YRDCTRIISA-N
CH$LINK: PUBCHEM
CID:134771605
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 840.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-014i-0031000910-ffc05cab4c19181c6a4b
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
127.0716 12 44
127.078 12 44
127.0795 12 44
149.1266 12 44
149.1369 12 44
155.0626 12 44
155.0643 12 44
155.0713 12 44
155.0766 12 44
167.0646 24 88
167.07 12 44
167.0809 12 44
168.034 12 44
168.0376 12 44
168.0504 12 44
168.0595 12 44
201.1613 12 44
201.1633 12 44
241.2043 12 44
241.2065 48 176
241.2087 36 132
241.2108 77 282
241.213 158 578
241.2152 125 457
241.2174 66 242
241.2196 60 220
241.2217 48 176
241.2239 48 176
241.2326 12 44
255.1985 12 44
255.203 12 44
255.2053 12 44
255.2075 12 44
255.212 24 88
255.2142 24 88
255.2165 12 44
255.2187 12 44
255.2232 12 44
255.2254 12 44
255.2299 12 44
255.2366 12 44
255.2389 12 44
273.1801 12 44
273.2103 12 44
273.2242 12 44
273.2358 12 44
299.1872 24 88
299.1993 12 44
299.2042 12 44
299.2066 12 44
299.209 24 88
317.1862 12 44
317.1962 12 44
317.1987 36 132
317.2012 12 44
317.2037 84 307
317.2062 60 220
317.2087 76 278
317.2112 48 176
317.2137 66 242
317.2162 36 132
317.2187 12 44
317.2212 36 132
317.2237 24 88
317.2262 12 44
448.3667 12 44
448.3726 12 44
466.2778 24 88
466.2838 12 44
466.2899 24 88
466.2929 24 88
466.296 12 44
466.299 12 44
466.302 12 44
542.2722 12 44
542.2787 12 44
542.282 12 44
542.2853 12 44
542.2918 12 44
695.4392 12 44
695.4429 12 44
766.3816 12 44
766.4553 24 88
766.4592 12 44
766.4631 12 44
766.467 24 88
766.4709 24 88
766.4747 24 88
766.4786 71 260
766.4825 113 414
766.4864 133 487
766.4903 149 545
766.4942 102 373
766.498 208 761
766.502 269 984
766.5059 215 787
766.5097 127 465
766.5136 273 999
766.5175 118 432
766.5214 62 227
766.5253 59 216
766.5291 68 249
766.533 62 227
766.5369 36 132
766.5408 48 176
766.5447 12 44
766.5485 36 132
766.5524 12 44
766.5679 12 44
766.5718 12 44
766.5796 12 44
766.5835 12 44
766.5873 12 44
779.4752 12 44
779.5026 12 44
780.4857 12 44
780.4975 12 44
780.5014 12 44
780.5053 12 44
780.5093 12 44
780.5132 12 44
780.5249 12 44
780.5289 12 44
780.5328 12 44
780.572 12 44
781.4421 12 44
781.4617 12 44
781.4656 12 44
781.4852 12 44
781.5009 12 44
822.4794 12 44
822.5116 12 44
840.4801 12 44
840.4882 12 44
840.4923 12 44
840.5086 12 44
840.5167 12 44
840.5208 24 88
840.5289 12 44
840.533 12 44
840.537 12 44
840.5411 36 132
840.5452 60 220
840.5493 36 132
840.5574 12 44
840.5615 24 88
840.5737 12 44
840.5777 12 44
840.5858 12 44
840.5899 12 44
//