MassBank Record: MSBNK-RIKEN_IMS-LQA00375
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
//