ACCESSION: MSBNK-RIKEN_IMS-LQA00164
RECORD_TITLE: PC(18:2/20-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$NAME: PC(18:2/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₀NO₉P
CH$EXACT_MASS: 822.12
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C46H80NO9P/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/h9-10,12-13,15-17,20-21,24,26,29,44,48H,5-8,11,14,18-19,22-23,25,27-28,30-43H2,1-4H3/b10-9-,15-13-,16-12-,20-17-,24-21-,29-26-
CH$LINK: INCHIKEY LPWSXUXFFXPFOX-SNKIDJQPSA-N
CH$LINK: PUBCHEM CID:134747537

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$SPLASH: splash10-0a4i-0012000090-7f68685a419118fbe455
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
  160.6457 6 28
  160.6617 6 28
  180.6064 6 28
  180.6083 6 28
  224.0586 6 28
  224.0607 6 28
  224.0628 6 28
  224.0649 6 28
  224.0775 6 28
  245.2082 6 28
  245.2214 6 28
  245.2236 6 28
  273.2209 6 28
  273.2233 6 28
  273.2325 6 28
  275.2369 12 56
  279.2138 6 28
  279.2162 6 28
  279.2208 12 56
  279.2232 30 141
  279.2255 6 28
  279.2279 30 141
  279.2302 35 164
  279.2325 35 164
  279.2349 12 56
  279.2372 12 56
  279.2396 12 56
  279.2419 30 141
  279.2443 24 113
  279.2466 6 28
  279.249 6 28
  279.2513 6 28
  279.2537 6 28
  289.2152 6 28
  289.2223 6 28
  301.2178 6 28
  301.2202 6 28
  301.2251 6 28
  301.2397 6 28
  319.2093 18 84
  319.2119 6 28
  319.2143 33 155
  319.2169 33 155
  319.2194 34 159
  319.2219 88 413
  319.2244 63 295
  319.2269 107 502
  319.2294 87 408
  319.2319 74 347
  319.2344 44 206
  319.2369 42 197
  319.2394 38 178
  319.2419 24 113
  319.2444 18 84
  319.2469 6 28
  319.2569 6 28
  391.167 6 28
  391.2003 6 28
  448.4313 6 28
  448.4342 6 28
  457.3286 6 28
  457.3436 6 28
  485.3141 6 28
  485.3203 6 28
  486.2786 6 28
  486.291 6 28
  486.3096 6 28
  502.3937 6 28
  502.4 6 28
  504.2785 6 28
  504.288 6 28
  504.2911 6 28
  504.2943 6 28
  504.2974 6 28
  504.3006 12 56
  504.3037 18 84
  504.3069 6 28
  504.31 12 56
  504.3132 12 56
  504.3163 6 28
  504.3195 12 56
  504.3226 18 84
  504.3258 6 28
  526.2767 6 28
  526.2863 6 28
  526.2896 6 28
  526.2992 6 28
  544.2886 6 28
  544.305 6 28
  597.2979 6 28
  597.3013 6 28
  735.4138 6 28
  735.4404 6 28
  735.4822 6 28
  742.2301 6 28
  742.2607 6 28
  798.4631 6 28
  798.4869 6 28
  798.5384 6 28
  806.4449 6 28
  806.4808 6 28
  806.4847 6 28
  806.4887 6 28
  806.4927 12 56
  806.4967 12 56
  806.5007 43 202
  806.5046 36 169
  806.5086 80 375
  806.5126 59 277
  806.5166 82 385
  806.5206 178 835
  806.5246 167 783
  806.5286 189 886
  806.5325 179 840
  806.5365 213 999
  806.5405 182 854
  806.5445 109 511
  806.5485 147 689
  806.5524 105 492
  806.5565 108 507
  806.5604 43 202
  806.5644 37 174
  806.5684 52 244
  806.5724 54 253
  806.5764 12 56
  806.5803 12 56
  806.5843 12 56
  806.5883 24 113
  806.6122 6 28
  821.4419 6 28
  821.47 6 28
  821.4741 6 28
  821.5223 6 28
  821.5344 6 28
  821.5384 6 28
  878.2711 6 28
  880.5045 6 28
  880.517 6 28
  880.5253 12 56
  880.5295 6 28
  880.5378 6 28
  880.5419 12 56
  880.5461 45 211
  880.5503 34 159
  880.5544 33 155
  880.5586 36 169
  880.5627 18 84
  880.567 40 188
  880.5711 18 84
  880.5753 34 159
  880.5794 42 197
  880.5836 30 141
  880.5878 18 84
  880.5919 39 183
  880.5961 6 28
  880.6002 6 28
  880.6085 6 28
  880.6127 6 28
  880.6169 12 56
  880.6293 6 28
//