ACCESSION: MSBNK-RIKEN_IMS-LQA00373
RECORD_TITLE: PI(19:0/18-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$NAME: PI(19:0/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₈H₈₅O₁₄P
CH$EXACT_MASS: 916.567697
CH$SMILES: CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C48H85O14P/c1-3-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-35-41(50)59-37-40(38-60-63(57,58)62-48-46(55)44(53)43(52)45(54)47(48)56)61-42(51)36-33-30-27-24-21-18-15-14-16-19-22-25-28-31-34-39(49)4-2/h15-16,18-19,24-25,27-28,39-40,43-49,52-56H,3-14,17,20-23,26,29-38H2,1-2H3,(H,57,58)/b18-15-,19-16-,27-24-,28-25-
CH$LINK: INCHIKEY GTGJWENWFXZMDB-DAGXNVNYSA-N
CH$LINK: PUBCHEM CID:134733620

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$FOCUSED_ION: PRECURSOR_M/Z 915.5604179
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0064110009-a4b8e8b92275fa3aeb5f
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  152.9901 12 156
  152.9919 12 156
  152.9971 12 156
  152.9988 12 156
  153.0005 12 156
  217.1897 12 156
  217.2 24 311
  240.9999 12 156
  241.0043 24 311
  241.0065 24 311
  241.0108 24 311
  241.0152 24 311
  261.1753 12 156
  261.1798 12 156
  261.1821 12 156
  261.1866 12 156
  261.1889 12 156
  281.2411 12 156
  281.2434 24 311
  281.2528 12 156
  297.269 12 156
  297.2715 48 623
  297.2739 24 311
  297.2763 24 311
  297.2787 36 467
  297.2811 24 311
  297.2835 24 311
  297.2859 36 467
  297.2884 12 156
  297.2908 24 311
  297.2932 36 467
  319.2027 12 156
  319.2102 12 156
  319.2177 24 311
  319.2202 12 156
  319.2227 60 778
  319.2253 12 156
  319.2278 36 467
  319.2303 60 778
  319.2328 62 804
  319.2353 36 467
  319.2378 36 467
  319.2453 12 156
  433.2663 12 156
  433.2809 12 156
  451.2633 12 156
  451.2782 12 156
  451.2961 12 156
  455.2196 12 156
  455.2256 12 156
  455.2346 12 156
  595.2968 12 156
  595.3071 12 156
  595.3139 24 311
  595.3173 36 467
  595.331 12 156
  595.3378 12 156
  808.5347 12 156
  808.5386 12 156
  808.5586 12 156
  915.5098 12 156
  915.5182 24 311
  915.5225 24 311
  915.5267 12 156
  915.531 24 311
  915.5352 24 311
  915.5395 36 467
  915.5437 48 623
  915.548 60 778
  915.5522 24 311
  915.5565 71 921
  915.5607 36 467
  915.5649 77 999
  915.5692 36 467
  915.5734 36 467
  915.5777 48 623
  915.5819 60 778
  915.5862 24 311
  915.5904 12 156
  915.5947 48 623
  915.5989 36 467
  915.6031 12 156
//