MassBank Record: MSBNK-RIKEN_IMS-LQA00378
ACCESSION: MSBNK-RIKEN_IMS-LQA00378
RECORD_TITLE: PS(18:0/14,15-EpETE); 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$NAME: PS(18:0/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H76NO11P
CH$EXACT_MASS: 825.515597
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-42(46)52-35-38(36-53-57(50,51)54-37-39(45)44(48)49)55-43(47)34-30-26-23-20-17-16-18-21-24-28-32-41-40(56-41)31-27-6-4-2/h6,16,18,20,23-24,27-28,38-41H,3-5,7-15,17,19,21-22,25-26,29-37,45H2,1-2H3,(H,48,49)(H,50,51)/b18-16-,23-20-,27-6-,28-24-
CH$LINK: INCHIKEY
RLRDYNVQBKTVOT-USROCRQDSA-N
CH$LINK: PUBCHEM
CID:134764236
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: splash10-00dr-0141600890-ecc87e5063fa269a1d34
PK$NUM_PEAK: 248
PK$PEAK: m/z int. rel.int.
78.95483 18 81
78.95608 6 27
78.95733 12 54
78.95857 12 54
134.981 6 27
134.9859 6 27
152.9864 18 81
152.9882 12 54
152.9899 24 108
152.9916 18 81
152.9934 38 170
152.9951 62 278
152.9969 74 332
152.9986 24 108
153.0003 24 108
153.002 18 81
153.0038 6 27
153.0055 12 54
171.0018 6 27
171.011 6 27
175.1366 6 27
175.1459 6 27
175.1478 6 27
207.1294 12 54
207.1314 6 27
207.1334 6 27
207.1354 24 108
207.1374 6 27
207.1455 6 27
207.1475 6 27
219.1288 6 27
219.133 6 27
219.1351 18 81
219.1413 6 27
219.1455 6 27
248.1218 6 27
248.1439 6 27
255.0805 6 27
255.085 6 27
255.2104 18 81
255.2328 6 27
255.2351 6 27
257.2804 6 27
257.2827 6 27
273.1832 6 27
273.2156 6 27
273.2249 6 27
281.2417 6 27
281.2464 12 54
281.2534 6 27
283.2492 18 81
283.2516 57 255
283.2539 51 228
283.2563 73 327
283.2586 127 569
283.261 111 497
283.2634 100 448
283.2657 80 358
283.2681 66 296
283.2704 65 291
283.2728 70 314
283.2752 12 54
283.2775 12 54
283.2799 18 81
283.2823 6 27
283.2846 6 27
283.2893 6 27
283.294 6 27
283.3177 6 27
283.3247 6 27
288.0303 6 27
288.0327 6 27
299.1953 6 27
299.1977 12 54
299.2001 12 54
299.2098 6 27
317.1896 6 27
317.1921 6 27
317.1946 18 81
317.2021 18 81
317.2046 24 108
317.2071 6 27
317.2096 34 152
317.2121 30 134
317.2146 24 108
317.2171 12 54
317.2196 18 81
317.222 18 81
317.2245 12 54
317.2296 6 27
335.2161 6 27
335.2315 6 27
414.5969 6 27
414.6083 6 27
417.9277 6 27
417.9449 6 27
419.2161 6 27
419.2275 6 27
419.2304 12 54
419.2333 18 81
419.239 18 81
419.2419 30 134
419.2448 63 282
419.2476 42 188
419.2505 88 394
419.2534 115 515
419.2563 85 381
419.2591 90 403
419.262 64 287
419.2649 39 175
419.2677 30 134
419.2706 35 157
419.2821 6 27
419.2907 6 27
435.2496 6 27
435.2554 6 27
435.8906 6 27
435.8965 6 27
435.9082 6 27
437.2504 30 134
437.2533 18 81
437.2562 6 27
437.2592 33 148
437.2621 60 269
437.265 32 143
437.268 24 108
437.2709 44 197
437.2738 30 134
437.2768 30 134
437.2797 12 54
437.2826 12 54
437.2944 6 27
437.2973 6 27
449.6607 6 27
449.6666 6 27
450.2825 12 54
450.2944 6 27
450.2974 6 27
450.3004 6 27
450.3152 6 27
453.162 6 27
453.183 6 27
453.1859 12 54
453.1889 6 27
453.1919 12 54
453.1949 30 134
453.1978 39 175
453.2008 24 108
453.2038 18 81
453.2068 18 81
453.2098 24 108
453.2128 6 27
453.2188 18 81
453.2247 6 27
453.2277 6 27
457.0127 12 54
471.2043 6 27
471.2165 6 27
492.0068 6 27
492.013 6 27
735.1232 6 27
735.1384 6 27
736.1122 6 27
736.1541 6 27
737.4294 6 27
737.4332 6 27
737.4371 38 170
737.4409 58 260
737.4446 18 81
737.4485 58 260
737.4523 68 305
737.4561 76 340
737.4599 95 426
737.4637 93 417
737.4675 163 730
737.4713 171 766
737.4752 151 676
737.4789 153 685
737.4827 131 587
737.4866 118 529
737.4904 132 591
737.4942 57 255
737.498 74 332
737.5018 51 228
737.5056 30 134
737.5094 24 108
737.5132 6 27
737.517 30 134
737.5208 12 54
737.5247 6 27
737.5399 6 27
738.4734 6 27
738.4848 6 27
742.4807 6 27
742.4883 6 27
750.4703 6 27
750.478 18 81
750.4818 12 54
750.4857 6 27
750.4895 18 81
750.4933 18 81
750.4972 12 54
750.501 30 134
750.5049 12 54
750.5087 6 27
750.5126 18 81
750.5164 18 81
750.5203 18 81
750.5241 33 148
750.5318 12 54
750.5356 6 27
750.551 6 27
824.3933 6 27
824.4336 6 27
824.4417 6 27
824.4578 12 54
824.4618 24 108
824.4658 6 27
824.4698 18 81
824.4739 30 134
824.4779 75 336
824.4819 63 282
824.486 76 340
824.49 137 614
824.494 117 524
824.498 133 596
824.5021 177 793
824.5061 223 999
824.5101 208 932
824.5142 151 676
824.5182 208 932
824.5222 99 444
824.5262 101 452
824.5303 73 327
824.5343 38 170
824.5383 47 211
824.5424 24 108
824.5464 30 134
824.5504 34 152
824.5544 6 27
824.5585 12 54
824.5625 6 27
824.5665 12 54
824.5706 12 54
824.627 6 27
824.6752 6 27
824.6793 6 27
824.7397 6 27
//