ACCESSION: MSBNK-RIKEN_IMS-LQA00160
RECORD_TITLE: PC(18:2/13-HODE); 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$NAME: PC(18:2/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₀NO₉P
CH$EXACT_MASS: 798.098
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C44H80NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-21-24-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-25-22-19-20-23-26-30-34-41(46)33-29-9-7-2/h12-13,15-16,23,26,30,34,41-42,46H,6-11,14,17-22,24-25,27-29,31-33,35-40H2,1-5H3/b13-12-,16-15-,26-23-,34-30+
CH$LINK: INCHIKEY DIAPUNAHBVNNEE-OSOKCDAJSA-N
CH$LINK: PUBCHEM CID:134726753

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$FOCUSED_ION: PRECURSOR_M/Z 856.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0050000900-126fdad5435ac50f6da6
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  141.0185 20 54
  195.1319 20 54
  195.1338 20 54
  195.1358 20 54
  195.1417 20 54
  277.2126 20 54
  277.2173 20 54
  279.2155 20 54
  279.2178 31 84
  279.2202 51 138
  279.2225 41 111
  279.2249 82 221
  279.2272 92 248
  279.2296 133 359
  279.232 112 302
  279.2343 92 248
  279.2367 133 359
  279.239 133 359
  279.2414 61 165
  279.2437 82 221
  279.2508 31 84
  279.2532 20 54
  279.2555 20 54
  281.2397 20 54
  281.242 20 54
  281.2444 41 111
  281.2491 31 84
  293.2172 21 57
  295.2066 31 84
  295.2114 20 54
  295.2138 92 248
  295.2163 123 332
  295.2187 174 470
  295.2211 123 332
  295.2235 185 500
  295.226 195 526
  295.2284 206 556
  295.2308 247 667
  295.2332 133 359
  295.2357 82 221
  295.2381 92 248
  295.2405 62 167
  295.243 21 57
  295.2454 51 138
  466.0828 20 54
  502.2969 20 54
  504.307 20 54
  504.3197 20 54
  506.5719 20 54
  711.4357 20 54
  711.447 51 138
  711.4621 31 84
  711.4847 31 84
  780.0662 31 84
  780.1135 21 57
  780.1174 21 57
  782.4719 31 84
  782.4798 51 138
  782.4838 51 138
  782.4877 61 165
  782.4916 52 140
  782.4956 135 364
  782.4996 104 281
  782.5035 94 254
  782.5074 199 537
  782.5114 168 454
  782.5153 168 454
  782.5193 273 737
  782.5233 284 767
  782.5272 283 764
  782.5311 244 659
  782.5351 276 745
  782.539 329 888
  782.543 370 999
  782.5469 360 972
  782.5508 243 656
  782.5548 339 915
  782.5588 105 284
  782.5627 159 429
  782.5667 126 340
  782.5706 116 313
  782.5745 74 200
  782.5785 32 86
  782.5825 83 224
  782.5864 72 194
  782.5903 41 111
  782.5943 31 84
  782.6022 21 57
  797.5062 20 54
  856.5327 20 54
  856.545 20 54
  856.5574 41 111
  856.5739 20 54
  856.5781 31 84
  856.5822 31 84
  856.6028 20 54
  856.607 31 84
//