ACCESSION: MSBNK-RIKEN_IMS-LQA00119
RECORD_TITLE: PC(18:0/20-HETE); 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$NAME: PC(18:0/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₄NO₉P
CH$EXACT_MASS: 825.588367
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C46H84NO9P/c1-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-37-45(49)53-42-44(43-55-57(51,52)54-41-39-47(2,3)4)56-46(50)38-35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-36-40-48/h13,15,17,20-21,24,26,29,44,48H,5-12,14,16,18-19,22-23,25,27-28,30-43H2,1-4H3/b15-13-,20-17-,24-21-,29-26-
CH$LINK: INCHIKEY GDMMKBHAUFVFPM-SRLFWWSFSA-N
CH$LINK: PUBCHEM CID:134731944

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$FOCUSED_ION: PRECURSOR_M/Z 884.6022228
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-03di-0002000090-d1ac3013f086b44e64ee
PK$NUM_PEAK: 377
PK$PEAK: m/z int. rel.int.
  151.1514 6 5
  151.1583 6 5
  168.04 18 15
  168.0418 6 5
  168.0563 6 5
  177.0835 6 5
  177.091 6 5
  177.0966 6 5
  182.5298 6 5
  182.5336 6 5
  185.7443 6 5
  185.7462 6 5
  189.1372 6 5
  189.1662 6 5
  189.17 6 5
  208.5144 6 5
  208.5205 6 5
  208.5266 6 5
  214.1765 6 5
  214.1785 6 5
  224.0602 6 5
  224.0623 6 5
  224.0665 6 5
  224.0707 6 5
  224.0728 6 5
  224.0749 12 10
  224.0875 6 5
  245.212 6 5
  245.2186 6 5
  245.2252 6 5
  245.2274 6 5
  257.2242 6 5
  257.2287 6 5
  257.2355 6 5
  257.2377 6 5
  257.2444 6 5
  275.2293 6 5
  275.234 18 15
  275.2363 6 5
  275.2456 6 5
  275.2503 6 5
  281.2252 6 5
  281.2299 6 5
  281.237 6 5
  282.2469 6 5
  282.2799 6 5
  282.3671 6 5
  282.393 6 5
  283.202 6 5
  283.2374 6 5
  283.2398 6 5
  283.2422 6 5
  283.2469 6 5
  283.2492 38 32
  283.2516 36 31
  283.2539 76 65
  283.2563 60 51
  283.2587 113 96
  283.261 132 113
  283.2634 126 107
  283.2657 125 107
  283.2681 83 71
  283.2705 56 48
  283.2728 78 67
  283.2752 48 41
  283.2776 12 10
  283.2799 18 15
  283.287 6 5
  287.1003 6 5
  287.1075 6 5
  287.3832 6 5
  287.4189 6 5
  289.2121 6 5
  289.2145 6 5
  289.2169 6 5
  289.2193 12 10
  289.2216 6 5
  289.2264 6 5
  301.2001 6 5
  301.2025 12 10
  301.205 24 20
  301.2074 6 5
  301.2098 18 15
  301.2122 24 20
  301.2147 18 15
  301.2171 12 10
  301.2196 12 10
  301.222 6 5
  301.2244 12 10
  301.2269 6 5
  301.2293 6 5
  318.2196 12 10
  318.2246 6 5
  318.2271 6 5
  318.2296 6 5
  318.2471 6 5
  319.2011 6 5
  319.2061 32 27
  319.2086 34 29
  319.2111 77 66
  319.2136 101 86
  319.2161 169 144
  319.2186 199 170
  319.2211 244 208
  319.2236 354 302
  319.2261 353 301
  319.2286 532 454
  319.2311 264 225
  319.2336 272 232
  319.2361 138 118
  319.2387 97 83
  319.2412 47 40
  319.2437 123 105
  319.2462 18 15
  319.2487 36 31
  319.2512 12 10
  319.2612 6 5
  319.2637 6 5
  319.2863 6 5
  319.6673 6 5
  319.6748 6 5
  320.2243 12 10
  321.234 6 5
  321.244 6 5
  321.9609 6 5
  324.6871 12 10
  329.1909 6 5
  331.2451 6 5
  331.2681 6 5
  347.2527 6 5
  347.2552 6 5
  347.2631 6 5
  419.2332 6 5
  419.2476 6 5
  419.2591 6 5
  419.262 6 5
  455.2095 6 5
  455.2274 6 5
  455.2304 6 5
  458.2338 6 5
  458.2428 6 5
  463.6056 6 5
  463.6086 6 5
  466.2851 6 5
  466.2881 6 5
  490.3096 6 5
  490.3158 12 10
  490.3189 6 5
  490.322 6 5
  490.3251 6 5
  490.3313 12 10
  490.3344 6 5
  490.3406 6 5
  490.3438 12 10
  490.3469 6 5
  496.2718 6 5
  496.3186 6 5
  508.2915 6 5
  508.3042 6 5
  508.3073 6 5
  508.3168 6 5
  508.32 18 15
  508.3232 12 10
  508.3263 30 26
  508.3295 44 38
  508.3326 54 46
  508.3358 72 61
  508.339 35 30
  508.3421 46 39
  508.3453 30 26
  508.3484 24 20
  508.3516 30 26
  508.3548 30 26
  508.3579 32 27
  508.3643 12 10
  508.3706 6 5
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  512.22 6 5
  512.2708 6 5
  514.3967 12 10
  514.8898 6 5
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  526.2787 6 5
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  526.2916 12 10
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  526.298 12 10
  526.3077 6 5
  526.3141 6 5
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  544.3135 6 5
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  551.5394 6 5
  551.5757 6 5
  551.579 12 10
  554.3724 6 5
  554.4352 6 5
  719.4717 6 5
  719.4792 6 5
  719.4868 6 5
  720.4652 12 10
  720.4689 6 5
  720.4727 12 10
  720.4765 6 5
  720.4802 6 5
  720.484 18 15
  720.4878 12 10
  720.4916 18 15
  720.4953 24 20
  720.4991 6 5
  720.5104 6 5
  720.5179 6 5
  720.5443 6 5
  724.7745 6 5
  724.7821 6 5
  737.5016 6 5
  737.5245 6 5
  739.4645 6 5
  739.4798 18 15
  739.4836 12 10
  739.4874 12 10
  739.4988 12 10
  739.5027 6 5
  739.5103 6 5
  739.5179 6 5
  765.483 6 5
  765.5101 12 10
  765.5334 6 5
  770.4268 6 5
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  802.4492 6 5
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  807.9732 6 5
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  810.5187 17 15
  810.5227 69 59
  810.5267 43 37
  810.5307 80 68
  810.5347 160 136
  810.5387 224 191
  810.5427 303 258
  810.5466 601 513
  810.5507 749 639
  810.5546 742 633
  810.5587 939 801
  810.5626 1071 914
  810.5667 1171 999
  810.5706 939 801
  810.5746 806 688
  810.5786 826 705
  810.5826 513 438
  810.5866 399 340
  810.5906 355 303
  810.5945 233 199
  810.5986 176 150
  810.6025 129 110
  810.6066 96 82
  810.6105 55 47
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  810.6226 18 15
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  884.5857 111 95
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  884.5941 145 124
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  884.6066 97 83
  884.6108 87 74
  884.6149 116 99
  884.6191 85 73
  884.6233 78 67
  884.6274 63 54
  884.6316 37 32
  884.6358 73 62
  884.64 31 26
  884.6441 24 20
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  884.6608 6 5
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//