ACCESSION: MSBNK-RIKEN_IMS-LQA00382
RECORD_TITLE: PS(18:0/8,9-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$NAME: PS(18:0/8,9-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₁₁P
CH$EXACT_MASS: 827.531247
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H78NO11P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-42(46)52-35-38(36-53-57(50,51)54-37-39(45)44(48)49)55-43(47)34-30-26-25-28-32-41-40(56-41)31-27-23-21-19-12-10-8-6-4-2/h12,19,23,25,27-28,38-41H,3-11,13-18,20-22,24,26,29-37,45H2,1-2H3,(H,48,49)(H,50,51)/b19-12-,27-23-,28-25-
CH$LINK: INCHIKEY QYKJQWICMYIGJW-YAQZKPSTSA-N
CH$LINK: PUBCHEM CID:134762762

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$FOCUSED_ION: PRECURSOR_M/Z 826.5239728
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004r-0141600790-3a0ac44ccac0fe4317c8
PK$NUM_PEAK: 273
PK$PEAK: m/z int. rel.int.
  78.95467 12 24
  78.95592 12 24
  78.95716 36 73
  78.95966 36 73
  78.9609 24 49
  78.9634 24 49
  78.96464 12 24
  90.81624 24 49
  96.96633 12 24
  96.96909 12 24
  123.0799 24 49
  123.0845 12 24
  123.0877 12 24
  127.0764 12 24
  127.078 12 24
  134.9808 12 24
  134.9824 12 24
  151.1338 12 24
  151.1425 24 49
  151.1459 12 24
  151.1494 12 24
  151.1511 12 24
  151.1528 12 24
  152.5129 12 24
  152.5181 12 24
  152.9809 12 24
  152.9827 24 49
  152.9844 12 24
  152.9879 48 97
  152.9896 76 154
  152.9913 70 142
  152.9931 85 172
  152.9948 147 297
  152.9965 88 178
  152.9983 79 160
  153 60 121
  153.0017 24 49
  153.0052 36 73
  155.0679 24 49
  167.0647 12 24
  167.0701 12 24
  173.1725 12 24
  173.178 24 49
  257.2304 12 24
  257.2416 12 24
  263.4308 12 24
  263.433 12 24
  269.4563 24 49
  281.2317 12 24
  281.2364 12 24
  281.2387 24 49
  281.2411 62 125
  281.2434 24 49
  281.2458 60 121
  281.2481 24 49
  281.2505 48 97
  281.2528 48 97
  281.2552 12 24
  281.2622 12 24
  283.2297 24 49
  283.2344 12 24
  283.2368 24 49
  283.2392 12 24
  283.2462 12 24
  283.2486 48 97
  283.2509 68 138
  283.2533 95 192
  283.2557 222 449
  283.258 130 263
  283.2604 260 526
  283.2628 359 726
  283.2651 200 404
  283.2675 268 542
  283.2698 154 311
  283.2722 122 247
  283.2746 65 131
  283.2769 24 49
  283.2793 12 24
  283.2816 24 49
  285.6851 12 24
  285.7135 12 24
  301.2067 12 24
  301.214 12 24
  301.2238 12 24
  301.2262 12 24
  319.2104 12 24
  319.2129 12 24
  319.2154 12 24
  319.2179 48 97
  319.2204 60 121
  319.2229 48 97
  319.2254 60 121
  319.2279 36 73
  319.2304 24 49
  319.2329 48 97
  319.2355 12 24
  319.2379 36 73
  319.2405 12 24
  319.243 12 24
  319.2455 12 24
  327.221 12 24
  327.2236 12 24
  327.2286 24 49
  327.2312 12 24
  327.2363 12 24
  327.2464 12 24
  327.2566 12 24
  419.2238 12 24
  419.2266 12 24
  419.2295 48 97
  419.2324 36 73
  419.2352 36 73
  419.2381 48 97
  419.241 80 162
  419.2439 84 170
  419.2467 259 524
  419.2496 181 366
  419.2525 184 372
  419.2553 202 408
  419.2582 200 404
  419.2611 193 390
  419.2639 198 400
  419.2668 116 235
  419.2697 116 235
  419.2726 48 97
  419.2755 48 97
  419.2783 12 24
  419.2812 12 24
  419.2841 12 24
  419.2898 24 49
  419.3243 12 24
  419.3271 12 24
  428.8787 24 49
  437.2377 12 24
  437.2406 12 24
  437.2436 36 73
  437.2465 24 49
  437.2494 24 49
  437.2523 36 73
  437.2553 87 176
  437.2582 93 188
  437.2611 48 97
  437.2641 81 164
  437.267 117 237
  437.27 85 172
  437.2729 108 218
  437.2758 80 162
  437.2787 12 24
  437.2817 12 24
  437.2846 24 49
  437.2875 12 24
  437.2905 12 24
  437.2963 12 24
  451.7231 12 24
  451.7649 12 24
  455.1966 12 24
  455.2025 36 73
  455.2055 24 49
  455.2085 12 24
  455.2115 81 164
  455.2145 12 24
  455.2175 67 135
  455.2205 48 97
  455.2235 60 121
  455.2265 24 49
  455.2295 36 73
  455.2325 36 73
  455.2355 12 24
  455.2385 12 24
  455.2504 12 24
  457.0867 12 24
  457.1077 12 24
  473.2148 12 24
  473.2178 12 24
  473.2209 24 49
  473.2239 12 24
  473.227 24 49
  473.23 12 24
  473.2361 36 73
  473.2392 12 24
  473.2483 12 24
  737.1422 12 24
  737.1498 12 24
  737.1917 12 24
  737.2412 12 24
  739.4363 36 73
  739.4402 12 24
  739.4478 24 49
  739.4516 12 24
  739.4554 24 49
  739.4592 36 73
  739.463 88 178
  739.4669 83 168
  739.4706 145 293
  739.4745 202 408
  739.4783 207 419
  739.4821 320 647
  739.4859 368 744
  739.4897 388 785
  739.4935 378 764
  739.4974 457 924
  739.5012 337 682
  739.505 296 599
  739.5088 237 479
  739.5126 140 283
  739.5164 64 129
  739.5203 109 220
  739.524 72 146
  739.5279 67 135
  739.5317 36 73
  739.5355 36 73
  739.5393 12 24
  739.5432 24 49
  739.5469 24 49
  739.5508 12 24
  739.5698 12 24
  740.4855 12 24
  740.4969 12 24
  752.4949 12 24
  752.5026 12 24
  752.5103 24 49
  752.5141 12 24
  752.5256 12 24
  752.5295 12 24
  752.541 12 24
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  752.5603 12 24
  766.4557 24 49
  766.4635 12 24
  819.498 12 24
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  823.5018 12 24
  823.5461 12 24
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  823.9205 12 24
  823.9245 12 24
  826.4224 12 24
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  826.4667 12 24
  826.4708 35 71
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  826.4828 47 95
  826.4869 59 119
  826.4909 77 156
  826.4949 63 127
  826.499 152 307
  826.5031 259 524
  826.5071 202 408
  826.5111 364 736
  826.5151 353 714
  826.5192 420 849
  826.5232 494 999
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  826.5313 423 855
  826.5353 416 841
  826.5393 225 455
  826.5433 171 346
  826.5474 147 297
  826.5514 183 370
  826.5554 98 198
  826.5595 87 176
  826.5635 65 131
  826.5676 35 71
  826.5716 12 24
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  826.5837 24 49
  826.5877 24 49
  826.6159 12 24
  836.4315 12 24
  836.4396 12 24
//