ACCESSION: MSBNK-RIKEN_IMS-LQA00091
RECORD_TITLE: PC(16:1/5,6-EET); 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$NAME: PC(16:1/5,6-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₉P
CH$EXACT_MASS: 795.541417
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC1OC1C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H78NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-33-42-41(54-42)32-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21,23,27,29,40-42H,6-14,19-20,22,24-26,28,30-39H2,1-5H3/b17-15-,18-16-,23-21-,29-27-
CH$LINK: INCHIKEY SMPKSGRVZWMFAJ-NWMJYCISSA-N
CH$LINK: PUBCHEM CID:134767192

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$SPLASH: splash10-001i-0031000920-39fce67149100f38ddb0
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  191.1814 41 223
  253.2042 20 109
  253.2065 31 168
  253.2087 41 223
  253.211 41 223
  253.2132 20 109
  253.2155 112 608
  253.2177 71 385
  253.2199 31 168
  253.2222 61 331
  253.2244 31 168
  253.2267 61 331
  253.2289 61 331
  253.2334 20 109
  253.2401 20 109
  279.2198 20 109
  293.2118 20 109
  293.2166 31 168
  301.2194 20 109
  319.2149 20 109
  319.2174 20 109
  319.2225 31 168
  319.225 20 109
  319.2275 41 223
  319.2326 31 168
  319.2376 20 109
  319.2401 20 109
  319.2477 20 109
  460.2914 20 109
  478.2817 20 109
  478.2909 20 109
  478.294 20 109
  478.3156 20 109
  526.2798 20 109
  767.5242 20 109
  780.4781 31 168
  780.482 31 168
  780.486 31 168
  780.4899 31 168
  780.4938 31 168
  780.4978 82 445
  780.5017 82 445
  780.5057 31 168
  780.5096 102 554
  780.5135 92 500
  780.5175 173 939
  780.5214 61 331
  780.5254 184 999
  780.5293 143 776
  780.5333 112 608
  780.5372 82 445
  780.5411 92 500
  780.5451 122 662
  780.549 61 331
  780.553 61 331
  780.5569 61 331
  780.5609 20 109
  780.5648 41 223
  780.5766 20 109
  854.4742 20 109
  854.5114 20 109
  854.532 41 223
  854.5526 31 168
  854.5568 20 109
  854.5609 20 109
  854.5856 41 223
  854.6145 20 109
  855.4686 20 109
  855.4892 20 109
  855.4933 20 109
  855.4974 51 277
  855.5016 20 109
  855.5057 41 223
  855.5181 20 109
  855.5222 41 223
  855.5263 41 223
  855.5305 20 109
  855.5345 41 223
  855.5511 20 109
//