ACCESSION: MSBNK-RIKEN_IMS-LQA00303
RECORD_TITLE: PG(18:1/19,20-EpDPE); 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$NAME: PG(18:1/19,20-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₇₇O₁₁P
CH$EXACT_MASS: 836.520352
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C46H77O11P/c1-3-5-6-7-8-9-10-11-13-17-20-23-26-29-32-35-45(49)53-39-42(40-55-58(51,52)54-38-41(48)37-47)56-46(50)36-33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-34-44-43(4-2)57-44/h11-14,18-19,21-22,27-28,30-31,41-44,47-48H,3-10,15-17,20,23-26,29,32-40H2,1-2H3,(H,51,52)/b13-11-,14-12-,21-18-,22-19-,30-27-,31-28-
CH$LINK: INCHIKEY DVZDRCHRASQFMU-CDKIGOSDSA-N
CH$LINK: PUBCHEM CID:134728212

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$FOCUSED_ION: PRECURSOR_M/Z 835.5130738
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001r-0061000090-bf178cad9254d75bf368
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
  107.0872 10 21
  135.1147 10 21
  152.9926 20 42
  152.9961 15 32
  152.9978 15 32
  187.1508 10 21
  241.1859 10 21
  241.1903 15 32
  241.1925 10 21
  241.1947 25 53
  241.1969 25 53
  241.199 20 42
  241.2012 15 32
  241.2056 15 32
  243.2127 10 21
  280.3788 10 21
  281.2134 10 21
  281.2158 36 76
  281.2181 15 32
  281.2205 46 98
  281.2228 83 176
  281.2252 78 165
  281.2276 78 165
  281.2299 94 199
  281.2323 130 276
  281.2347 158 335
  281.237 216 458
  281.2394 238 505
  281.2418 305 647
  281.2441 447 948
  281.2465 376 798
  281.2489 471 999
  281.2513 456 967
  281.2536 397 842
  281.256 334 708
  281.2583 222 471
  281.2607 154 327
  281.2631 95 201
  281.2654 90 191
  281.2678 74 157
  281.2702 58 123
  281.2726 31 66
  281.2749 16 34
  281.2773 25 53
  281.2796 10 21
  281.282 10 21
  281.2844 10 21
  282.2412 10 21
  282.2483 10 21
  285.1787 10 21
  285.1906 15 32
  299.2173 10 21
  299.2221 10 21
  299.2246 10 21
  299.2295 20 42
  299.2319 15 32
  299.2343 20 42
  299.2368 20 42
  299.2392 31 66
  299.2417 15 32
  299.2441 31 66
  299.2466 31 66
  299.2514 10 21
  299.2539 10 21
  299.2563 10 21
  299.2612 10 21
  325.2049 10 21
  325.2074 15 32
  325.21 15 32
  325.2125 10 21
  325.2151 25 53
  325.2176 20 42
  325.2202 41 87
  325.2227 20 42
  325.2278 15 32
  325.2303 10 21
  325.2329 15 32
  342.1604 10 21
  343.1999 10 21
  343.2025 20 42
  343.2078 25 53
  343.2104 15 32
  343.213 15 32
  343.2156 25 53
  343.2182 46 98
  343.2208 76 161
  343.2234 66 140
  343.226 71 151
  343.2287 87 185
  343.2313 46 98
  343.2339 76 161
  343.2365 31 66
  343.2391 61 129
  343.2417 61 129
  343.2444 61 129
  343.247 20 42
  343.2496 36 76
  343.2522 10 21
  343.2548 10 21
  417.2426 10 21
  479.2206 10 21
  491.28 10 21
  497.24 10 21
  509.2806 10 21
  509.2869 10 21
  509.2965 10 21
  553.2471 10 21
  553.2537 10 21
  553.2736 10 21
  571.2731 10 21
  571.2765 15 32
  571.29 10 21
  753.4553 10 21
  753.4785 10 21
  832.8939 10 21
  835.29 10 21
  835.4246 10 21
  835.4449 10 21
  835.449 31 66
  835.4531 36 76
  835.4572 62 132
  835.4612 57 121
  835.4653 58 123
  835.4694 42 89
  835.4735 121 257
  835.4776 207 439
  835.4817 227 481
  835.4857 128 271
  835.4898 209 443
  835.4939 261 554
  835.498 271 575
  835.5021 256 543
  835.5061 285 604
  835.5102 343 728
  835.5143 387 821
  835.5184 408 865
  835.5225 322 683
  835.5266 392 831
  835.5306 417 884
  835.5347 327 694
  835.5388 310 658
  835.5428 321 681
  835.5469 306 649
  835.551 203 431
  835.5551 166 352
  835.5591 139 295
  835.5632 157 333
  835.5673 32 68
  835.5714 80 170
  835.5754 58 123
  835.5795 50 106
  835.5836 55 117
  835.5877 32 68
  835.5918 10 21
  835.5999 15 32
  836.4934 10 21
  836.5016 10 21
  836.522 10 21
  836.5261 10 21
  836.5302 15 32
//