ACCESSION: MSBNK-RIKEN_IMS-LQA00028
RECORD_TITLE: PC(15:0/20-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$NAME: PC(15:0/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₈NO₉P
CH$EXACT_MASS: 784.071
CH$SMILES: CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C43H78NO9P/c1-5-6-7-8-9-10-11-19-22-25-28-31-34-42(46)50-39-41(40-52-54(48,49)51-38-36-44(2,3)4)53-43(47)35-32-29-26-23-20-17-15-13-12-14-16-18-21-24-27-30-33-37-45/h12,14-15,17-18,21,23,26,41,45H,5-11,13,16,19-20,22,24-25,27-40H2,1-4H3/b14-12-,17-15-,21-18-,26-23-
CH$LINK: INCHIKEY HUHNJKVJUHPGJG-MAQGCGKDSA-N
CH$LINK: PUBCHEM CID:134736613

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$FOCUSED_ION: PRECURSOR_M/Z 842.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0069000100-a5e3c368e5b391bfa3a2
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  165.0281 12 61
  165.0299 12 61
  165.0353 12 61
  168.0307 12 61
  168.0398 12 61
  168.0435 24 121
  199.2191 12 61
  199.2231 12 61
  223.0202 12 61
  223.0307 12 61
  224.0645 12 61
  224.0666 12 61
  240.4586 12 61
  240.4738 12 61
  241.1987 12 61
  241.2052 60 303
  241.2074 60 303
  241.2095 72 363
  241.2117 60 303
  241.2139 78 394
  241.2161 60 303
  241.2182 79 399
  241.2204 82 414
  241.2226 48 242
  241.2248 24 121
  241.227 12 61
  241.2291 24 121
  241.2335 12 61
  241.2422 12 61
  242.0751 12 61
  242.0882 12 61
  245.2188 12 61
  245.2232 12 61
  245.2276 24 121
  245.232 12 61
  245.2364 12 61
  257.1997 12 61
  257.22 12 61
  273.223 12 61
  273.2346 12 61
  273.2369 12 61
  275.225 12 61
  275.2343 12 61
  275.239 12 61
  275.2483 12 61
  289.2101 12 61
  289.2364 12 61
  295.2279 12 61
  295.2689 12 61
  301.203 48 242
  301.2054 12 61
  301.2079 12 61
  301.2103 12 61
  301.2152 24 121
  301.2176 12 61
  301.22 24 121
  301.2346 12 61
  319.2067 12 61
  319.2092 36 182
  319.2117 36 182
  319.2142 36 182
  319.2167 119 600
  319.2192 100 505
  319.2217 122 616
  319.2242 198 999
  319.2267 120 605
  319.2292 163 822
  319.2317 97 489
  319.2342 60 303
  319.2367 36 182
  319.2392 69 348
  319.2417 60 303
  319.2543 12 61
  466.2773 24 121
  466.2803 36 182
  466.2834 12 61
  466.2894 48 242
  466.2924 12 61
  466.2955 12 61
  466.3015 12 61
  768.4886 12 61
  768.4925 12 61
  768.4964 48 242
  768.5042 12 61
  768.5081 12 61
  768.512 60 303
  768.5159 12 61
  768.5197 12 61
  768.5236 12 61
  768.5275 12 61
  768.5469 12 61
//