ACCESSION: MSBNK-RIKEN_IMS-LQA00001
RECORD_TITLE: PC(14:0/10-HDoHE); 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$NAME: PC(14:0/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₉P
CH$EXACT_MASS: 793.525767
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-12-14-16-18-20-22-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-24-23-26-30-34-41(46)33-29-25-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,24-26,28-30,33,41-42,46H,6-8,10,12-14,16,18-20,22-23,27,31-32,34-40H2,1-5H3/b11-9-,17-15-,25-21-,28-24-,30-26-,33-29+
CH$LINK: INCHIKEY XHKOSGCDDIGCOM-HIAJHCFCSA-N
CH$LINK: PUBCHEM CID:134778480

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$FOCUSED_ION: PRECURSOR_M/Z 852.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-004i-0040000900-91ceccc899b19bc25dad
PK$NUM_PEAK: 256
PK$PEAK: m/z int. rel.int.
  78.95756 10 15
  147.1209 10 15
  153.081 10 15
  153.0845 15 22
  153.0863 10 15
  153.088 20 30
  153.0898 10 15
  153.0915 20 30
  153.0933 20 30
  153.095 20 30
  153.0968 10 15
  153.1037 10 15
  161.1272 10 15
  161.1307 10 15
  161.1397 10 15
  168.0433 10 15
  168.0543 10 15
  181.0811 15 22
  181.0849 15 22
  181.0868 10 15
  181.0906 10 15
  189.1667 10 15
  190.1285 10 15
  224.0579 10 15
  224.0684 15 22
  224.0705 15 22
  224.0727 15 22
  224.0769 15 22
  224.079 10 15
  226.4848 10 15
  226.4869 10 15
  226.4954 10 15
  226.5081 10 15
  226.5273 10 15
  227.169 10 15
  227.1775 16 24
  227.1797 16 24
  227.1818 11 16
  227.1839 53 79
  227.1861 115 171
  227.1882 99 148
  227.1903 221 330
  227.1924 279 416
  227.1946 327 488
  227.1967 444 662
  227.1988 582 868
  227.2009 513 765
  227.2031 524 781
  227.2052 455 678
  227.2073 297 443
  227.2094 275 410
  227.2116 142 212
  227.2137 79 118
  227.2158 85 127
  227.218 21 31
  227.2201 48 72
  227.2222 11 16
  227.2243 42 63
  227.2265 31 46
  227.2286 15 22
  229.2836 10 15
  253.2099 10 15
  253.2122 20 30
  253.2144 10 15
  253.2167 15 22
  253.2189 15 22
  253.2211 15 22
  255.2076 10 15
  281.2169 20 30
  281.2193 31 46
  281.2216 20 30
  281.224 15 22
  281.2264 25 37
  281.2287 36 54
  281.2311 25 37
  281.2335 15 22
  281.2382 20 30
  281.2477 10 15
  299.1964 15 22
  299.2038 10 15
  299.2062 15 22
  299.2184 10 15
  299.2355 15 22
  299.2379 10 15
  299.2477 10 15
  299.2574 10 15
  317.1222 10 15
  317.1976 10 15
  325.1958 10 15
  325.2009 10 15
  325.206 15 22
  325.2085 15 22
  325.2111 25 37
  325.2136 20 30
  325.2162 20 30
  325.2238 15 22
  325.2263 10 15
  343.2089 20 30
  343.2115 10 15
  343.2141 41 61
  343.2167 25 37
  343.2193 25 37
  343.2219 25 37
  343.2245 61 91
  343.2271 76 113
  343.2298 31 46
  343.2324 31 46
  343.235 41 61
  343.2376 36 54
  343.2402 36 54
  343.2428 25 37
  343.2455 15 22
  343.248 10 15
  434.2567 10 15
  434.2655 15 22
  434.2744 10 15
  452.2577 10 15
  452.2667 10 15
  452.2757 10 15
  452.2787 10 15
  452.2847 10 15
  452.2907 10 15
  478.2922 10 15
  479.2307 10 15
  479.2369 10 15
  480.3155 10 15
  544.3201 10 15
  550.2848 15 22
  550.2914 25 37
  550.2947 10 15
  550.3179 10 15
  568.2763 10 15
  568.2797 15 22
  568.283 10 15
  568.2897 15 22
  568.2931 15 22
  568.2965 15 22
  568.2999 31 46
  568.3032 46 69
  568.3066 25 37
  568.3099 20 30
  568.3133 20 30
  568.3167 10 15
  568.32 36 54
  568.3234 20 30
  568.3267 25 37
  568.3301 20 30
  568.3335 10 15
  568.3369 15 22
  707.4036 15 22
  707.4149 10 15
  707.4224 10 15
  707.4299 25 37
  707.4337 20 30
  707.4374 25 37
  707.4412 15 22
  707.4449 15 22
  707.4487 10 15
  707.4524 25 37
  707.4562 15 22
  707.4637 10 15
  720.7053 15 22
  733.4162 10 15
  765.494 15 22
  765.5096 10 15
  778.4229 15 22
  778.4308 10 15
  778.4347 25 37
  778.4387 36 54
  778.4426 32 48
  778.4465 94 140
  778.4504 37 55
  778.4544 86 128
  778.4583 108 161
  778.4623 120 179
  778.4662 197 294
  778.4702 209 312
  778.4741 223 333
  778.478 292 435
  778.4819 403 601
  778.4859 491 732
  778.4898 551 822
  778.4938 581 866
  778.4977 597 890
  778.5016 548 817
  778.5056 542 808
  778.5095 637 950
  778.5134 636 948
  778.5174 670 999
  778.5213 590 880
  778.5253 544 811
  778.5292 514 766
  778.5331 375 559
  778.537 347 517
  778.541 271 404
  778.5449 194 289
  778.5489 187 279
  778.5528 121 180
  778.5568 121 180
  778.5607 105 157
  778.5646 28 42
  778.5725 27 40
  778.5764 16 24
  778.5843 17 25
  778.5922 10 15
  778.5961 13 19
  779.4822 15 22
  779.4901 15 22
  779.494 20 30
  779.498 25 37
  779.5019 15 22
  779.5059 10 15
  779.5098 31 46
  779.5137 15 22
  779.5216 25 37
  779.5256 10 15
  779.5334 10 15
  779.5374 10 15
  779.5413 10 15
  779.5452 10 15
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  792.5163 15 22
  792.5322 10 15
  792.5361 10 15
  793.4421 15 22
  793.45 10 15
  793.4579 15 22
  793.4699 10 15
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  802.3378 10 15
  852.4637 10 15
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  852.4967 41 61
  852.5049 15 22
  852.5091 36 54
  852.5132 31 46
  852.5173 46 69
  852.5214 41 61
  852.5256 51 76
  852.5297 41 61
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  852.5379 76 113
  852.5421 41 61
  852.5461 56 83
  852.5503 46 69
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  852.5709 20 30
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  852.5791 20 30
  852.5833 41 61
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  852.5956 15 22
  852.608 10 15
//