ACCESSION: MSBNK-RIKEN_IMS-LQA00333
RECORD_TITLE: PI(17:0/20-HETE); 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$NAME: PI(17:0/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₁O₁₄P
CH$EXACT_MASS: 888.536397
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C46H81O14P/c1-2-3-4-5-6-7-8-9-15-18-21-24-27-30-33-39(48)57-36-38(37-58-61(55,56)60-46-44(53)42(51)41(50)43(52)45(46)54)59-40(49)34-31-28-25-22-19-16-13-11-10-12-14-17-20-23-26-29-32-35-47/h10,12-13,16-17,20,22,25,38,41-47,50-54H,2-9,11,14-15,18-19,21,23-24,26-37H2,1H3,(H,55,56)/b12-10-,16-13-,20-17-,25-22-
CH$LINK: INCHIKEY KUXSGUYVCYSMOI-LYLSHDNSSA-N
CH$LINK: PUBCHEM CID:134745231

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$FOCUSED_ION: PRECURSOR_M/Z 887.5291178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00kr-0177220090-cd52680fa4fc7b87717c
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  78.95681 6 94
  78.95806 18 281
  78.9593 12 187
  117.0147 6 94
  117.0193 6 94
  152.9911 24 375
  152.9929 18 281
  152.9946 6 94
  152.9964 6 94
  152.9998 6 94
  222.9904 6 94
  222.9946 6 94
  223.0009 6 94
  223.0071 12 187
  240.9868 6 94
  240.9912 6 94
  241.0021 18 281
  241.0043 24 375
  241.0064 6 94
  241.0086 34 531
  241.0108 18 281
  241.013 18 281
  241.0151 12 187
  241.0195 12 187
  241.0238 12 187
  245.2139 6 94
  245.227 12 187
  259.0198 6 94
  259.022 6 94
  269.2287 6 94
  269.2333 12 187
  269.2379 18 281
  269.2402 12 187
  269.2425 24 375
  269.2448 12 187
  269.2471 35 546
  269.2494 30 468
  269.2517 30 468
  269.254 12 187
  275.2104 6 94
  275.2337 6 94
  275.2383 6 94
  275.2407 6 94
  289.2142 6 94
  289.2214 12 187
  289.2238 6 94
  301.2047 6 94
  301.2096 12 187
  301.2144 6 94
  301.2169 6 94
  301.2193 6 94
  301.2218 6 94
  301.2412 6 94
  315.0548 6 94
  315.0623 6 94
  317.2069 6 94
  317.2119 6 94
  319.1909 6 94
  319.1984 6 94
  319.2084 18 281
  319.2109 6 94
  319.2134 12 187
  319.2159 32 500
  319.2184 37 578
  319.2209 41 640
  319.2234 57 890
  319.226 58 905
  319.2285 33 515
  319.231 42 656
  319.2335 18 281
  319.236 24 375
  319.241 6 94
  319.246 6 94
  319.2485 6 94
  319.2786 6 94
  405.2179 6 94
  405.2235 6 94
  405.2264 6 94
  405.2292 18 281
  405.232 6 94
  405.2348 47 734
  405.2377 18 281
  405.2405 6 94
  405.28 6 94
  455.2157 6 94
  455.2187 6 94
  455.2277 6 94
  484.5597 6 94
  484.5782 6 94
  546.066 6 94
  546.0693 6 94
  567.2532 6 94
  567.2766 6 94
  567.2833 12 187
  567.2866 6 94
  567.29 6 94
  567.2933 6 94
  567.2966 6 94
  567.3 18 281
  567.3066 6 94
  567.3134 6 94
  567.32 6 94
  585.2822 12 187
  585.2958 6 94
  585.2992 12 187
  585.3127 12 187
  585.3196 6 94
  585.3365 6 94
  586.2972 6 94
  586.3176 6 94
  617.2529 6 94
  617.2564 6 94
  617.2668 12 187
  617.2842 6 94
  884.7168 12 187
  887.4807 6 94
  887.489 18 281
  887.4932 12 187
  887.5015 30 468
  887.5057 24 375
  887.5099 43 671
  887.5141 45 702
  887.5182 64 999
  887.5224 33 515
  887.5266 44 687
  887.5308 41 640
  887.535 47 734
  887.5391 24 375
  887.5433 46 718
  887.5475 12 187
  887.5517 12 187
  887.5558 12 187
  887.5601 12 187
  887.5642 6 94
  887.5684 30 468
  887.5726 6 94
  887.5767 12 187
//