ACCESSION: MSBNK-RIKEN_IMS-LQA00017
RECORD_TITLE: PC(14:0/5-HEPE); 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$NAME: PC(14:0/5-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₄NO₉P
CH$EXACT_MASS: 768.028
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H74NO9P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-31-39(44)32-30-34-42(46)52-40(38-51-53(47,48)50-36-35-43(3,4)5)37-49-41(45)33-29-27-25-23-20-17-15-13-11-9-7-2/h8,10,14,16,19,21,24,26,28,31,39-40,44H,6-7,9,11-13,15,17-18,20,22-23,25,27,29-30,32-38H2,1-5H3/b10-8-,16-14-,21-19-,26-24-,31-28+
CH$LINK: INCHIKEY DDDQHQJLBJKDES-QEGCSVBVSA-N
CH$LINK: PUBCHEM CID:134726250

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$FOCUSED_ION: PRECURSOR_M/Z 826.5239725
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0040000900-d8a5024271cef0752565
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  115.0337 10 52
  115.0382 10 52
  115.0412 10 52
  227.1801 15 78
  227.1844 10 52
  227.1887 41 214
  227.1908 76 398
  227.1929 92 481
  227.195 102 533
  227.1972 189 989
  227.1993 158 826
  227.2014 184 962
  227.2035 178 931
  227.2057 87 455
  227.2078 112 586
  227.2099 97 507
  227.2121 51 267
  227.2142 61 319
  227.2163 10 52
  227.2206 20 105
  227.2248 15 78
  255.2036 15 78
  255.2081 15 78
  255.2126 10 52
  255.2149 15 78
  255.2216 15 78
  299.1945 10 52
  299.2043 10 52
  299.2189 10 52
  317.1981 20 105
  317.2031 15 78
  317.2082 10 52
  317.2132 15 78
  317.2232 15 78
  317.2258 20 105
  317.2308 10 52
  370.892 10 52
  436.2442 10 52
  452.2672 10 52
  452.2852 10 52
  492.364 10 52
  542.275 10 52
  542.2849 10 52
  542.2914 10 52
  542.2947 10 52
  542.321 15 78
  661.4283 10 52
  661.4611 10 52
  739.4666 10 52
  752.4301 10 52
  752.434 20 105
  752.4379 26 136
  752.4456 51 267
  752.4495 31 162
  752.4533 61 319
  752.4572 67 350
  752.4611 98 513
  752.4649 103 539
  752.4688 180 941
  752.4727 160 837
  752.4766 191 999
  752.4804 165 863
  752.4843 190 994
  752.4882 134 701
  752.492 165 863
  752.4959 150 785
  752.4998 174 910
  752.5037 144 753
  752.5075 88 460
  752.5114 118 617
  752.5153 72 377
  752.5191 103 539
  752.523 112 586
  752.5269 76 398
  752.5307 71 371
  752.5346 20 105
  752.5385 25 131
  752.5424 25 131
  752.5462 15 78
  752.5501 10 52
  752.554 10 52
  753.4639 10 52
  767.4673 10 52
  826.4609 10 52
  826.469 10 52
  826.4731 15 78
  826.4893 10 52
  826.4933 15 78
  826.4974 15 78
  826.5015 10 52
  826.5055 15 78
  826.5136 10 52
  826.5217 20 105
  826.5258 15 78
  826.5298 25 131
  826.538 36 188
  826.542 10 52
  826.5461 10 52
  826.5501 10 52
  826.5623 10 52
  826.5786 15 78
  826.688 10 52
//