ACCESSION: MSBNK-RIKEN_IMS-LQA00159
RECORD_TITLE: PC(18:2/12-HETE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PC(18:2/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₀NO₉P
CH$EXACT_MASS: 822.12
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C46H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-25-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-26-23-22-24-28-32-36-43(48)35-31-27-13-11-9-7-2/h14-15,17-18,23-24,26-28,31-32,36,43-44,48H,6-13,16,19-22,25,29-30,33-35,37-42H2,1-5H3/b15-14-,18-17-,26-23-,28-24-,31-27-,36-32+
CH$LINK: INCHIKEY PQBSWTMKYDZBIT-NEXMTLNMSA-N
CH$LINK: PUBCHEM CID:134758937

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$FOCUSED_ION: PRECURSOR_M/Z 880.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0a4i-0011000090-32f60486b09ffb5e65f0
PK$NUM_PEAK: 309
PK$PEAK: m/z int. rel.int.
  78.96525 2 12
  163.1128 2 12
  168.0383 2 12
  168.0402 3 18
  168.0475 2 12
  168.0493 3 18
  168.0511 2 12
  179.0916 2 12
  179.0973 3 18
  179.0992 4 24
  179.1011 10 59
  179.103 6 36
  179.1049 6 36
  179.1068 2 12
  179.1086 8 48
  179.1105 9 54
  179.1124 3 18
  179.1143 4 24
  179.1162 5 30
  179.1181 2 12
  179.1294 2 12
  207.103 2 12
  208.0992 2 12
  208.1012 3 18
  208.1094 5 30
  208.1135 5 30
  208.1175 2 12
  224.067 2 12
  224.0691 3 18
  224.0712 4 24
  224.0755 3 18
  257.2185 3 18
  257.2207 2 12
  257.223 5 30
  257.2298 6 36
  257.2343 4 24
  257.2366 2 12
  257.2388 2 12
  275.2376 2 12
  275.2516 2 12
  279.2055 2 12
  279.2079 2 12
  279.2102 3 18
  279.2126 3 18
  279.2149 5 30
  279.2173 9 54
  279.2196 18 107
  279.222 21 125
  279.2244 25 149
  279.2267 35 208
  279.2291 37 220
  279.2314 37 220
  279.2338 50 297
  279.2361 32 190
  279.2385 38 226
  279.2408 23 137
  279.2432 30 178
  279.2456 16 95
  279.2479 7 42
  279.2503 8 48
  279.2527 4 24
  279.255 8 48
  279.2574 2 12
  279.2597 4 24
  279.2621 4 24
  279.2715 3 18
  281.2273 2 12
  281.2344 2 12
  281.2368 2 12
  281.2391 2 12
  281.2415 3 18
  281.2438 2 12
  281.2462 4 24
  281.2486 4 24
  281.2509 5 30
  281.2533 5 30
  281.2557 5 30
  281.2581 4 24
  284.2618 2 12
  301.1996 3 18
  301.2045 3 18
  301.207 6 36
  301.2094 8 48
  301.2119 10 59
  301.2143 11 65
  301.2168 9 54
  301.2192 15 89
  301.2216 6 36
  301.2241 8 48
  301.2266 5 30
  301.229 5 30
  301.2314 2 12
  319.1945 2 12
  319.1971 4 24
  319.2021 3 18
  319.2046 3 18
  319.2072 5 30
  319.2097 14 83
  319.2122 18 107
  319.2147 21 125
  319.2173 30 178
  319.2198 29 172
  319.2223 46 274
  319.2248 52 309
  319.2273 46 274
  319.2298 49 291
  319.2324 51 303
  319.2349 34 202
  319.2374 30 178
  319.2399 20 119
  319.2425 27 161
  319.245 10 59
  319.2475 12 71
  319.25 7 42
  319.2525 4 24
  320.2415 3 18
  333.2458 2 12
  415.2156 2 12
  455.2107 2 12
  486.2852 2 12
  486.2884 2 12
  486.2977 3 18
  486.3008 2 12
  486.3039 2 12
  504.2805 3 18
  504.2868 5 30
  504.29 3 18
  504.2932 2 12
  504.2963 6 36
  504.2995 8 48
  504.3026 4 24
  504.3058 6 36
  504.309 11 65
  504.3122 11 65
  504.3153 9 54
  504.3185 9 54
  504.3217 6 36
  504.3248 5 30
  504.328 3 18
  504.3312 5 30
  504.3344 3 18
  504.3375 2 12
  504.3407 2 12
  506.3135 5 30
  506.3167 5 30
  506.3199 3 18
  506.3231 5 30
  506.3262 2 12
  506.3294 6 36
  506.3326 2 12
  506.3358 2 12
  506.3389 4 24
  506.3421 4 24
  526.2733 2 12
  526.2766 2 12
  526.2863 3 18
  526.2895 3 18
  526.2927 2 12
  526.2992 2 12
  526.3121 2 12
  544.3056 2 12
  544.3089 2 12
  544.3154 2 12
  613.3803 2 12
  640.8293 2 12
  656.7791 2 12
  667.4131 2 12
  668.8099 2 12
  694.4143 2 12
  709.4455 2 12
  735.4264 3 18
  735.4379 3 18
  735.4417 3 18
  735.4456 5 30
  735.4493 3 18
  735.4532 3 18
  735.457 7 42
  735.4608 9 54
  735.4647 2 12
  735.4685 4 24
  735.4723 3 18
  735.4761 3 18
  735.4876 2 12
  735.4915 3 18
  735.5068 2 12
  761.5046 3 18
  761.5124 2 12
  806.4587 3 18
  806.4626 3 18
  806.4667 4 24
  806.4706 5 30
  806.4747 10 59
  806.4787 11 65
  806.4827 15 89
  806.4867 11 65
  806.4907 20 119
  806.4947 33 196
  806.4987 45 268
  806.5027 47 279
  806.5067 67 398
  806.5107 64 381
  806.5148 88 523
  806.5187 100 595
  806.5228 112 666
  806.5268 150 892
  806.5308 137 815
  806.5348 133 791
  806.5388 168 999
  806.5428 133 791
  806.5468 134 797
  806.5508 144 856
  806.5548 152 904
  806.5588 121 720
  806.5628 103 612
  806.5668 105 624
  806.5709 97 577
  806.5749 66 392
  806.5789 49 291
  806.5829 44 262
  806.5869 31 184
  806.5909 23 137
  806.5949 14 83
  806.5989 13 77
  806.6029 9 54
  806.6069 10 59
  806.6109 11 65
  806.6149 8 48
  806.619 2 12
  806.6229 4 24
  806.631 2 12
  807.5168 5 30
  807.5208 2 12
  807.5248 2 12
  807.5289 3 18
  807.5328 5 30
  807.5369 4 24
  807.5409 6 36
  807.5449 4 24
  807.5489 4 24
  807.5529 3 18
  807.5569 3 18
  807.5609 6 36
  807.5649 2 12
  807.569 5 30
  807.5729 6 36
  807.577 4 24
  807.589 3 18
  807.593 2 12
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  820.5357 3 18
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  820.5519 4 24
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  820.56 2 12
  820.5761 2 12
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  820.5842 2 12
  821.4696 2 12
  821.4736 3 18
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  821.4858 2 12
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  821.502 3 18
  821.5141 2 12
  821.5222 3 18
  821.5303 4 24
  821.5505 3 18
  880.4175 2 12
  880.4719 2 12
  880.5012 2 12
  880.5054 6 36
  880.5137 3 18
  880.5179 5 30
  880.5221 3 18
  880.5263 5 30
  880.5305 5 30
  880.5347 5 30
  880.5389 5 30
  880.543 5 30
  880.5472 6 36
  880.5515 11 65
  880.5556 13 77
  880.5598 11 65
  880.564 15 89
  880.5682 14 83
  880.5724 14 83
  880.5765 11 65
  880.5807 16 95
  880.5849 9 54
  880.5891 14 83
  880.5933 13 77
  880.5975 12 71
  880.6017 10 59
  880.6058 6 36
  880.61 10 59
  880.6143 7 42
  880.6184 6 36
  880.6226 6 36
  880.6268 5 30
  880.631 3 18
  880.6352 5 30
  880.6436 2 12
  880.6645 2 12
  880.6812 2 12
  880.9576 3 18
  881.4979 2 12
  881.5147 4 24
  881.5608 2 12
//