ACCESSION: MSBNK-RIKEN_IMS-LQA00038
RECORD_TITLE: PC(16:0/15-HETE); 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$NAME: PC(16:0/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₀NO₉P
CH$EXACT_MASS: 797.557067
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C44H80NO9P/c1-6-8-10-11-12-13-14-15-18-21-24-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-25-22-19-16-17-20-23-26-30-34-41(46)33-29-9-7-2/h16-17,22-23,25-26,30,34,41-42,46H,6-15,18-21,24,27-29,31-33,35-40H2,1-5H3/b17-16-,25-22-,26-23-,34-30+
CH$LINK: INCHIKEY SJCASUIXKYTFID-YDOYNMPQSA-N
CH$LINK: PUBCHEM CID:134766794

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$SPLASH: splash10-001i-0013000900-5da8be20a4f2d0a00550
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  175.1519 20 123
  219.137 31 190
  219.1412 20 123
  255.2213 20 123
  255.2236 20 123
  255.2281 41 251
  255.2303 31 190
  255.2326 51 313
  255.2348 51 313
  255.2371 31 190
  255.2393 31 190
  255.2416 20 123
  255.2439 20 123
  265.1852 31 190
  281.2407 20 123
  281.243 41 251
  301.2109 31 190
  301.2158 51 313
  301.2183 51 313
  301.2256 31 190
  301.2281 20 123
  301.2305 20 123
  301.233 41 251
  303.2395 20 123
  309.2866 20 123
  309.2915 20 123
  319.201 20 123
  319.2137 20 123
  319.2187 41 251
  319.2212 20 123
  319.2237 51 313
  319.2262 92 564
  319.2313 61 374
  319.2338 51 313
  319.2363 51 313
  319.2389 20 123
  480.3087 20 123
  480.3118 41 251
  782.481 20 123
  782.489 31 190
  782.4968 31 190
  782.5008 71 435
  782.5047 61 374
  782.5087 41 251
  782.5126 133 815
  782.5165 41 251
  782.5205 92 564
  782.5245 82 503
  782.5284 102 625
  782.5323 112 686
  782.5363 82 503
  782.5402 112 686
  782.5442 112 686
  782.5482 122 748
  782.5521 163 999
  782.556 92 564
  782.56 82 503
  782.5639 153 938
  782.5679 122 748
  782.5718 51 313
  782.5757 41 251
  782.5797 61 374
  782.5837 31 190
  782.5876 31 190
  782.5916 31 190
  783.5629 20 123
  797.5072 20 123
  809.566 20 123
  809.59 20 123
  856.4829 20 123
  856.4911 31 190
  856.4953 20 123
  856.5613 20 123
  856.5737 20 123
  856.5944 31 190
  856.6027 31 190
//