ACCESSION: MSBNK-RIKEN_IMS-LQA00385
RECORD_TITLE: PS(18:1/8,9-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$NAME: PS(18:1/8,9-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₁₁P
CH$EXACT_MASS: 825.515597
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H76NO11P/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/h12,15-16,19,23,25,27-28,38-41H,3-11,13-14,17-18,20-22,24,26,29-37,45H2,1-2H3,(H,48,49)(H,50,51)/b16-15-,19-12-,27-23-,28-25-
CH$LINK: INCHIKEY VJLPMPNSVYAYLT-PEWLDHNQSA-N
CH$LINK: PUBCHEM CID:134773264

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$FOCUSED_ION: PRECURSOR_M/Z 824.5083228
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0171700980-2084de53c76d7a9adc70
PK$NUM_PEAK: 236
PK$PEAK: m/z int. rel.int.
  78.95754 16 78
  78.95879 10 48
  78.96005 6 29
  78.9613 14 68
  78.96255 6 29
  78.96381 8 39
  78.96631 4 19
  78.96757 8 39
  96.96821 4 19
  96.9696 4 19
  152.9854 22 107
  152.9871 6 29
  152.9889 12 58
  152.9906 27 131
  152.9924 22 107
  152.9941 35 170
  152.9959 29 141
  152.9976 43 209
  152.9993 33 160
  153.0011 22 107
  153.0028 6 29
  153.0046 10 48
  153.0063 4 19
  155.0657 4 19
  167.0703 4 19
  179.1369 4 19
  257.2186 6 29
  257.2254 6 29
  275.2355 4 19
  281.2204 8 39
  281.2251 8 39
  281.2275 22 107
  281.2299 33 160
  281.2322 41 199
  281.2346 69 335
  281.237 67 325
  281.2393 155 752
  281.2417 171 829
  281.2441 137 664
  281.2464 177 858
  281.2488 206 999
  281.2512 194 941
  281.2535 169 820
  281.2559 114 553
  281.2583 137 664
  281.2606 98 475
  281.263 43 209
  281.2654 55 267
  281.2677 16 78
  281.2701 18 87
  281.2725 16 78
  281.2748 10 48
  281.2772 12 58
  281.2796 6 29
  282.2411 4 19
  282.2506 6 29
  282.2577 4 19
  301.2097 4 19
  301.2195 8 39
  301.2268 4 19
  319.205 4 19
  319.21 12 58
  319.2125 10 48
  319.215 10 48
  319.2176 22 107
  319.2201 14 68
  319.2226 27 131
  319.2251 37 179
  319.2276 18 87
  319.2302 31 150
  319.2327 41 199
  319.2352 18 87
  319.2377 14 68
  319.2402 12 58
  319.2428 6 29
  319.2453 6 29
  338.2411 4 19
  417.2082 8 39
  417.2111 10 48
  417.214 16 78
  417.2168 22 107
  417.2197 29 141
  417.2226 33 160
  417.2255 61 296
  417.2284 55 267
  417.2313 55 267
  417.2341 84 407
  417.237 84 407
  417.2399 80 388
  417.2428 75 364
  417.2457 94 456
  417.2485 122 592
  417.2514 86 417
  417.2543 61 296
  417.2572 49 238
  417.2601 41 199
  417.263 18 87
  417.2658 24 116
  417.2687 16 78
  417.2716 6 29
  417.2745 6 29
  417.286 8 39
  435.2121 10 48
  435.215 4 19
  435.218 4 19
  435.2268 12 58
  435.2297 14 68
  435.2327 31 150
  435.2356 12 58
  435.2386 27 131
  435.2415 18 87
  435.2444 45 218
  435.2474 43 209
  435.2503 43 209
  435.2533 45 218
  435.2562 63 306
  435.2592 63 306
  435.2621 29 141
  435.265 39 189
  435.268 33 160
  435.2709 20 97
  435.2739 16 78
  435.2768 6 29
  435.2798 8 39
  435.2827 6 29
  435.2856 6 29
  435.2886 4 19
  455.1933 4 19
  455.1993 10 48
  455.2023 10 48
  455.2054 16 78
  455.2084 8 39
  455.2114 4 19
  455.2144 20 97
  455.2174 8 39
  455.2204 14 68
  455.2234 31 150
  455.2264 24 116
  455.2294 14 68
  455.2325 6 29
  455.2355 10 48
  455.2385 10 48
  455.2415 4 19
  455.2445 4 19
  464.2996 4 19
  473.2351 4 19
  473.2412 8 39
  473.2443 8 39
  473.2473 4 19
  473.2566 4 19
  735.1716 4 19
  735.1793 4 19
  735.2252 4 19
  737.4114 4 19
  737.4191 4 19
  737.4267 31 150
  737.4305 12 58
  737.4344 27 131
  737.4382 31 150
  737.442 37 179
  737.4459 49 238
  737.4497 65 315
  737.4535 71 344
  737.4573 104 504
  737.4612 98 475
  737.465 116 563
  737.4689 114 553
  737.4727 131 635
  737.4765 112 543
  737.4803 122 592
  737.4842 171 829
  737.488 147 713
  737.4918 145 703
  737.4957 129 626
  737.4995 116 563
  737.5034 120 582
  737.5071 71 344
  737.511 88 427
  737.5148 49 238
  737.5187 47 228
  737.5225 51 247
  737.5263 20 97
  737.5302 31 150
  737.534 22 107
  737.5378 8 39
  737.5417 6 29
  737.5455 12 58
  738.4424 4 19
  738.4655 4 19
  738.4922 4 19
  738.4961 4 19
  738.5038 6 29
  738.5191 4 19
  824.4222 8 39
  824.4384 4 19
  824.4424 4 19
  824.4465 4 19
  824.4506 4 19
  824.4547 16 78
  824.4587 16 78
  824.4627 22 107
  824.4668 33 160
  824.4708 31 150
  824.4749 39 189
  824.4789 45 218
  824.483 59 286
  824.4871 94 456
  824.4911 69 335
  824.4951 80 388
  824.4992 114 553
  824.5032 84 407
  824.5073 120 582
  824.5114 137 664
  824.5154 141 684
  824.5195 155 752
  824.5235 126 611
  824.5275 135 655
  824.5316 110 533
  824.5356 137 664
  824.5397 100 485
  824.5438 84 407
  824.5478 73 354
  824.5519 75 364
  824.5559 51 247
  824.5599 31 150
  824.564 24 116
  824.5681 16 78
  824.5721 18 87
  824.5762 8 39
  824.5802 12 58
  824.5843 12 58
  824.5883 10 48
  825.484 4 19
  825.4962 4 19
  825.5124 4 19
  825.5327 6 29
//