ACCESSION: MSBNK-RIKEN_IMS-LQA00009
RECORD_TITLE: PC(14:0/14-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$NAME: PC(14:0/14-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₉P
CH$EXACT_MASS: 793.525767
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-12-14-15-16-20-23-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-24-21-18-17-19-22-26-30-34-41(46)33-29-25-13-11-9-7-2/h9,11,17-18,22,24-26,28-30,34,41-42,46H,6-8,10,12-16,19-21,23,27,31-33,35-40H2,1-5H3/b11-9-,18-17-,26-22-,28-24-,29-25-,34-30+
CH$LINK: INCHIKEY TYJYKEYAOVFVAE-CJKDJQRYSA-N
CH$LINK: PUBCHEM CID:134769196

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$SPLASH: splash10-004i-0031000900-8588b503b937d053874a
PK$NUM_PEAK: 221
PK$PEAK: m/z int. rel.int.
  161.1292 4 25
  168.0307 4 25
  168.0362 4 25
  168.0381 6 37
  168.0454 6 37
  179.0989 4 25
  179.1008 4 25
  179.1027 6 37
  179.1046 10 61
  179.1064 4 25
  179.1102 4 25
  179.1121 6 37
  179.114 4 25
  205.1155 4 25
  205.1256 4 25
  205.1276 4 25
  208.111 6 37
  224.0644 4 25
  224.0665 6 37
  224.0708 4 25
  227.182 4 25
  227.1841 6 37
  227.1863 6 37
  227.1884 14 86
  227.1927 31 190
  227.1948 49 300
  227.1969 33 202
  227.199 45 276
  227.2012 45 276
  227.2033 49 300
  227.2054 53 325
  227.2075 43 264
  227.2097 24 147
  227.2118 12 74
  227.2139 10 61
  227.216 6 37
  227.2182 4 25
  227.2203 4 25
  227.2224 6 37
  227.2352 4 25
  228.2018 4 25
  234.1248 4 25
  234.1312 4 25
  253.1989 4 25
  253.2034 8 49
  253.2057 8 49
  253.2079 6 37
  253.2102 22 135
  253.2124 22 135
  253.2146 10 61
  253.2169 33 202
  253.2191 41 251
  253.2214 31 190
  253.2236 31 190
  253.2259 8 49
  253.2281 12 74
  253.2304 12 74
  253.2326 6 37
  255.2011 4 25
  255.2033 4 25
  255.2056 4 25
  255.2078 8 49
  255.2123 4 25
  255.2146 6 37
  255.2168 6 37
  281.2219 4 25
  281.2242 4 25
  281.2314 4 25
  281.2337 4 25
  281.2361 4 25
  299.182 6 37
  299.1942 6 37
  299.1967 4 25
  299.2016 6 37
  299.2065 6 37
  299.2089 4 25
  299.2162 4 25
  300.2544 4 25
  317.1903 8 49
  317.1928 4 25
  317.1953 16 98
  317.1978 10 61
  317.2003 20 123
  317.2029 14 86
  317.2054 31 190
  317.2079 16 98
  317.2104 29 178
  317.2129 10 61
  317.2154 27 165
  317.2179 16 98
  317.2205 20 123
  317.223 12 74
  317.2255 12 74
  317.228 8 49
  317.2305 4 25
  317.233 4 25
  317.238 4 25
  317.2456 4 25
  325.2113 4 25
  343.2039 6 37
  343.2143 4 25
  343.2169 6 37
  343.2195 8 49
  343.2222 18 110
  343.2248 16 98
  343.2274 8 49
  343.23 4 25
  343.2326 10 61
  343.2379 14 86
  343.2404 8 49
  343.2431 6 37
  343.2457 4 25
  452.2669 4 25
  452.2819 4 25
  452.2909 4 25
  452.2969 4 25
  460.2657 4 25
  460.302 4 25
  478.2678 4 25
  478.2832 4 25
  478.2863 8 49
  478.2894 6 37
  478.2924 6 37
  478.2955 4 25
  478.2986 8 49
  478.3017 4 25
  478.3048 8 49
  478.3079 4 25
  478.3202 4 25
  479.2125 4 25
  480.2972 4 25
  480.3096 4 25
  568.3102 4 25
  707.4001 4 25
  707.4076 6 37
  707.4114 6 37
  707.4151 4 25
  707.4226 4 25
  707.4264 6 37
  707.4301 4 25
  707.4376 6 37
  707.4451 6 37
  707.4526 4 25
  707.4564 4 25
  707.4714 4 25
  733.4355 4 25
  765.5021 4 25
  776.0472 4 25
  778.4271 6 37
  778.4349 4 25
  778.4388 4 25
  778.4428 16 98
  778.4468 12 74
  778.4507 20 123
  778.4546 20 123
  778.4586 35 215
  778.4625 49 300
  778.4664 37 227
  778.4704 33 202
  778.4743 63 386
  778.4782 75 460
  778.4822 102 625
  778.4861 108 662
  778.4901 114 699
  778.494 124 760
  778.4979 139 852
  778.5018 137 840
  778.5058 139 852
  778.5098 137 840
  778.5137 163 999
  778.5176 110 674
  778.5215 110 674
  778.5255 120 735
  778.5294 124 760
  778.5334 92 564
  778.5373 65 398
  778.5413 43 264
  778.5452 22 135
  778.5491 41 251
  778.553 37 227
  778.557 27 165
  778.5609 10 61
  778.5649 14 86
  778.5688 12 74
  778.5806 8 49
  779.4785 4 25
  779.4864 6 37
  779.4903 4 25
  779.51 6 37
  779.5179 6 37
  779.5219 8 49
  779.5376 4 25
  790.7142 4 25
  792.5165 6 37
  792.5403 4 25
  792.5642 4 25
  852.4681 4 25
  852.4763 6 37
  852.4805 4 25
  852.4969 8 49
  852.501 16 98
  852.5052 6 37
  852.5093 12 74
  852.5134 8 49
  852.5175 8 49
  852.5217 14 86
  852.5258 14 86
  852.5299 12 74
  852.534 6 37
  852.5381 18 110
  852.5422 10 61
  852.5464 16 98
  852.5505 16 98
  852.5546 8 49
  852.5587 8 49
  852.5629 8 49
  852.567 8 49
  852.5711 16 98
  852.5752 8 49
  852.5793 8 49
  853.0903 4 25
//