ACCESSION: MSBNK-RIKEN_IMS-LQA00375
RECORD_TITLE: PS(16:0/11,12-EET); 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$NAME: PS(16:0/11,12-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₄NO₁₁P
CH$EXACT_MASS: 799.499947
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H74NO11P/c1-3-5-7-9-11-12-13-14-15-16-19-23-27-31-40(44)50-33-36(34-51-55(48,49)52-35-37(43)42(46)47)53-41(45)32-28-24-20-17-18-22-26-30-39-38(54-39)29-25-21-10-8-6-4-2/h17,20-22,25-26,36-39H,3-16,18-19,23-24,27-35,43H2,1-2H3,(H,46,47)(H,48,49)/b20-17-,25-21-,26-22-
CH$LINK: INCHIKEY IRZRWFRLFFLLBH-VEYJYJBBSA-N
CH$LINK: PUBCHEM CID:134739203

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$FOCUSED_ION: PRECURSOR_M/Z 798.4926727
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0122100900-a64a273624d7bb00f4b6
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
  78.95465 12 75
  78.95714 12 75
  78.95839 12 75
  78.95963 24 150
  78.96212 12 75
  78.96337 12 75
  149.0889 12 75
  149.0958 12 75
  152.9895 36 225
  152.9913 36 225
  152.993 60 375
  152.9948 24 150
  152.9965 12 75
  153.0017 24 150
  153.0138 12 75
  167.0954 12 75
  167.1009 12 75
  167.1027 12 75
  167.1045 36 225
  167.1063 12 75
  167.1081 24 150
  167.1099 24 150
  167.1118 12 75
  197.1041 12 75
  197.1159 12 75
  197.1218 12 75
  208.109 12 75
  208.111 12 75
  255.2143 12 75
  255.2165 12 75
  255.2188 24 150
  255.221 48 300
  255.2233 12 75
  255.2255 24 150
  255.2277 91 568
  255.23 109 681
  255.2322 36 225
  255.2345 80 500
  255.2367 60 375
  255.2412 12 75
  255.2546 12 75
  281.2339 12 75
  281.2363 12 75
  281.2386 36 225
  281.241 12 75
  281.2433 24 150
  281.248 12 75
  281.2504 60 375
  281.2551 24 150
  281.2574 12 75
  319.2203 24 150
  319.2254 12 75
  319.2279 48 300
  319.2304 24 150
  319.2379 12 75
  319.2404 12 75
  337.2213 12 75
  337.2238 48 300
  337.2264 12 75
  337.229 36 225
  337.2341 24 150
  337.2367 75 468
  337.2393 36 225
  337.2419 74 462
  337.2444 12 75
  337.247 24 150
  337.2496 12 75
  337.2521 24 150
  337.2547 12 75
  391.1956 12 75
  391.2067 12 75
  391.2123 12 75
  391.2151 36 225
  391.2178 36 225
  391.2206 79 493
  391.2234 48 300
  391.2262 63 393
  391.2289 12 75
  391.2317 12 75
  391.2345 12 75
  391.2373 36 225
  391.24 12 75
  409.216 12 75
  409.2217 12 75
  409.2245 12 75
  409.2274 24 150
  409.2302 36 225
  409.2331 36 225
  409.2359 12 75
  409.2387 60 375
  409.2416 12 75
  409.2444 12 75
  409.2586 12 75
  455.1845 12 75
  455.2054 12 75
  455.2084 24 150
  455.2174 48 300
  455.2204 12 75
  459.3262 12 75
  459.3322 12 75
  460.2706 12 75
  460.2796 12 75
  464.6591 12 75
  464.6651 12 75
  471.6478 12 75
  471.6538 12 75
  473.2299 24 150
  478.2806 12 75
  478.2898 12 75
  478.2928 12 75
  709.2066 12 75
  709.2141 12 75
  709.2253 12 75
  711.3821 12 75
  711.412 24 150
  711.4195 24 150
  711.427 36 225
  711.4344 48 300
  711.4382 36 225
  711.442 69 431
  711.4457 64 400
  711.4494 60 375
  711.4532 114 712
  711.4569 70 437
  711.4606 81 506
  711.4644 67 418
  711.4681 160 999
  711.4719 60 375
  711.4756 36 225
  711.4794 48 300
  711.4831 48 300
  711.4868 12 75
  711.4906 12 75
  711.4943 24 150
  711.498 12 75
  798.4437 12 75
  798.4634 12 75
  798.4674 36 225
  798.4714 36 225
  798.4753 84 524
  798.4833 75 468
  798.4872 77 481
  798.4912 73 456
  798.4952 60 375
  798.4991 70 437
  798.5031 36 225
  798.5071 141 880
  798.511 90 562
  798.515 111 693
  798.519 81 506
  798.5229 94 587
  798.5269 110 687
  798.5308 100 624
  798.5348 98 612
  798.5388 36 225
  798.5427 36 225
  798.5467 60 375
  798.5507 48 300
  798.5546 24 150
  798.5586 24 150
  798.5665 12 75
  798.5705 12 75
  798.5745 12 75
  798.5784 12 75
//