ACCESSION: MSBNK-RIKEN_IMS-LQA00013
RECORD_TITLE: PC(14:0/18-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$NAME: PC(14:0/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₆NO₉P
CH$EXACT_MASS: 770.044
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C42H76NO9P/c1-6-8-9-10-11-12-17-21-24-27-30-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-31-28-25-22-19-16-14-13-15-18-20-23-26-29-32-39(44)7-2/h14-16,18,22-23,25-26,39-40,44H,6-13,17,19-21,24,27-38H2,1-5H3/b16-14-,18-15-,25-22-,26-23-
CH$LINK: INCHIKEY RRFRTLOPJLZEGS-GTLVVRNQSA-N
CH$LINK: PUBCHEM CID:134764871

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$FOCUSED_ION: PRECURSOR_M/Z 828.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0015000900-b854db43a70d1f6815c1
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  168.0379 20 52
  168.0397 41 107
  217.1904 20 52
  224.058 20 52
  227.182 20 52
  227.1862 20 52
  227.1884 20 52
  227.1905 31 81
  227.1926 61 159
  227.1947 61 159
  227.1969 82 213
  227.199 71 185
  227.2011 102 265
  227.2032 102 265
  227.2054 71 185
  227.2075 41 107
  227.2096 51 133
  227.2118 41 107
  227.2139 51 133
  227.216 20 52
  227.2181 20 52
  261.1773 20 52
  261.1842 31 81
  261.1865 31 81
  261.1887 51 133
  261.191 41 107
  261.1933 31 81
  301.204 61 159
  301.2064 41 107
  301.2089 20 52
  301.2138 71 185
  301.2162 20 52
  301.2187 41 107
  301.2236 20 52
  301.2309 31 81
  301.2334 20 52
  318.2368 21 55
  319.194 20 52
  319.199 21 55
  319.2041 21 55
  319.2091 103 268
  319.2116 73 190
  319.2142 145 377
  319.2167 136 354
  319.2192 249 648
  319.2217 218 567
  319.2242 290 754
  319.2268 267 695
  319.2293 299 778
  319.2318 309 804
  319.2343 186 484
  319.2368 73 190
  319.2394 123 320
  319.2419 71 185
  319.2444 102 265
  319.2495 71 185
  319.252 21 55
  319.2545 31 81
  319.257 41 107
  452.2587 20 52
  452.2677 20 52
  452.2707 31 81
  452.2797 20 52
  452.2827 31 81
  452.2917 20 52
  753.5005 21 55
  754.3722 21 55
  754.4265 20 52
  754.4342 51 133
  754.442 20 52
  754.4497 41 107
  754.4536 21 55
  754.4575 51 133
  754.4613 21 55
  754.4652 72 187
  754.4691 125 325
  754.473 127 330
  754.4768 147 382
  754.4807 189 492
  754.4846 199 518
  754.4885 382 994
  754.4923 211 549
  754.4962 288 749
  754.5001 266 692
  754.504 296 770
  754.5078 224 583
  754.5117 319 830
  754.5156 276 718
  754.5195 383 996
  754.5233 267 695
  754.5272 384 999
  754.5311 171 445
  754.535 192 500
  754.5388 245 637
  754.5427 192 500
  754.5466 117 304
  754.5505 95 247
  754.5543 52 135
  754.5582 53 138
  754.5621 62 161
  754.566 20 52
  754.5737 41 107
  755.5159 21 55
  828.4883 20 52
  828.5005 20 52
  828.5249 20 52
  828.5289 20 52
  828.5371 41 107
  828.5493 20 52
  828.5574 82 213
  828.5655 31 81
  828.5777 31 81
  828.5817 31 81
//