ACCESSION: MSBNK-RIKEN_IMS-LQA00093
RECORD_TITLE: PC(16:1/5-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$NAME: PC(16:1/5-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₉P
CH$EXACT_MASS: 796.082
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H78NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-33-41(46)34-32-36-44(48)54-42(40-53-55(49,50)52-38-37-45(3,4)5)39-51-43(47)35-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,26,28,30,33,41-42,46H,6-13,15,18,21,23-25,27,29,31-32,34-40H2,1-5H3/b16-14-,19-17-,22-20-,28-26-,33-30+
CH$LINK: INCHIKEY LPOYHIWTVNMBPR-SMGBMPPSSA-N
CH$LINK: PUBCHEM CID:134747514

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$FOCUSED_ION: PRECURSOR_M/Z 854.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0021000900-d0759d24f669b371b768
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  105.7263 20 54
  115.0367 20 54
  115.0397 20 54
  115.0458 20 54
  203.1743 20 54
  224.0689 20 54
  253.2014 20 54
  253.2036 31 83
  253.2081 61 164
  253.2104 184 494
  253.2126 102 274
  253.2149 153 411
  253.2171 163 438
  253.2193 153 411
  253.2216 82 220
  253.2238 61 164
  253.2261 41 110
  253.2283 41 110
  253.2306 41 110
  253.2328 31 83
  253.2351 31 83
  253.2373 20 54
  257.2226 41 110
  257.2271 51 137
  257.2294 41 110
  257.2317 20 54
  257.2339 20 54
  257.2362 31 83
  267.2297 20 54
  283.263 31 83
  283.2701 31 83
  301.1966 20 54
  301.2015 20 54
  301.204 41 110
  301.2064 31 83
  301.2089 51 137
  301.2113 41 110
  301.2138 71 191
  301.2162 51 137
  301.2187 51 137
  301.2211 41 110
  301.2236 31 83
  301.226 20 54
  301.2285 31 83
  319.209 41 110
  319.2116 20 54
  319.2141 61 164
  319.2166 41 110
  319.2191 71 191
  319.2216 51 137
  319.2242 71 191
  319.2267 61 164
  319.2292 112 301
  319.2318 41 110
  319.2343 61 164
  319.2444 51 137
  319.2494 20 54
  478.271 20 54
  478.2741 20 54
  478.2802 51 137
  478.2833 71 191
  478.2864 41 110
  478.2895 41 110
  478.2957 41 110
  478.2988 71 191
  478.3018 41 110
  478.3049 41 110
  478.3111 51 137
  478.3142 20 54
  478.3173 20 54
  478.3389 31 83
  480.3097 20 54
  544.3303 20 54
  769.5283 20 54
  772.7451 21 56
  780.4597 31 83
  780.4676 71 191
  780.4715 62 166
  780.4755 63 169
  780.4794 42 113
  780.4833 93 250
  780.4872 157 422
  780.4912 135 363
  780.4952 158 424
  780.4991 275 739
  780.5031 138 371
  780.507 348 935
  780.5109 319 857
  780.5148 372 999
  780.5188 255 685
  780.5228 329 884
  780.5267 298 800
  780.5306 372 999
  780.5346 361 969
  780.5385 287 771
  780.5425 201 540
  780.5464 297 798
  780.5504 127 341
  780.5543 170 457
  780.5582 64 172
  780.5622 74 199
  780.5661 137 368
  780.5701 94 252
  780.574 32 86
  780.5819 20 54
  780.5858 31 83
  780.5977 41 110
  781.4928 20 54
  781.5361 20 54
  854.426 20 54
  854.4713 20 54
  854.4961 20 54
  854.5126 20 54
  854.5208 61 164
  854.5332 41 110
  854.5373 20 54
  854.5456 31 83
  854.5538 61 164
  854.5579 31 83
  854.5662 31 83
  854.5745 51 137
  854.5786 41 110
  854.5868 20 54
  854.5909 31 83
  854.5951 31 83
  854.6116 20 54
//