ACCESSION: MSBNK-RIKEN_IMS-LQA00329
RECORD_TITLE: PI(16:1/18-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$NAME: PI(16:1/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₇O₁₄P
CH$EXACT_MASS: 872.505097
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C45H77O14P/c1-3-5-6-7-8-9-10-13-17-20-23-26-29-32-38(47)56-34-37(35-57-60(54,55)59-45-43(52)41(50)40(49)42(51)44(45)53)58-39(48)33-30-27-24-21-18-15-12-11-14-16-19-22-25-28-31-36(46)4-2/h9-10,12,14-16,21-22,24-25,36-37,40-46,49-53H,3-8,11,13,17-20,23,26-35H2,1-2H3,(H,54,55)/b10-9-,15-12-,16-14-,24-21-,25-22-
CH$LINK: INCHIKEY RFRRUAYKUQHJMM-BPTHFSRZSA-N
CH$LINK: PUBCHEM CID:134763563

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$FOCUSED_ION: PRECURSOR_M/Z 871.4978177
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0000000090-e74eb520b7e5e655665b
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  78.95881 6 62
  78.96257 4 42
  152.9955 4 42
  152.999 4 42
  223.0052 4 42
  241.0052 4 42
  241.0074 6 62
  241.0096 8 83
  241.0139 10 104
  241.0161 6 62
  241.0183 10 104
  241.0249 4 42
  253.2031 4 42
  253.2099 4 42
  253.2144 8 83
  253.2166 4 42
  253.2189 6 62
  253.2211 8 83
  253.2233 6 62
  253.2256 6 62
  253.2278 4 42
  261.1792 4 42
  261.1838 4 42
  261.1861 10 104
  261.1884 4 42
  261.1998 4 42
  283.2554 4 42
  283.2839 4 42
  301.2132 6 62
  319.2161 8 83
  319.2211 12 125
  319.2237 18 187
  319.2262 12 125
  319.2287 12 125
  319.2312 16 166
  319.2337 10 104
  319.2363 14 146
  319.2388 8 83
  319.2413 8 83
  319.2438 4 42
  319.2514 4 42
  389.2011 6 62
  389.2094 6 62
  389.215 4 42
  389.2178 4 42
  390.2233 4 42
  455.224 4 42
  551.2581 4 42
  551.2648 4 42
  551.2747 4 42
  569.2654 6 62
  617.2628 4 42
  871.4189 6 62
  871.4356 10 104
  871.4398 27 281
  871.444 10 104
  871.4481 10 104
  871.4523 27 281
  871.4564 12 125
  871.4606 31 323
  871.4648 35 364
  871.4689 37 385
  871.4731 63 656
  871.4772 49 510
  871.4814 67 697
  871.4856 67 697
  871.4897 55 572
  871.4939 71 739
  871.4981 92 957
  871.5023 80 832
  871.5064 96 999
  871.5106 90 937
  871.5148 84 874
  871.5189 88 916
  871.5231 67 697
  871.5272 59 614
  871.5314 86 895
  871.5356 57 593
  871.5397 49 510
  871.5439 39 406
  871.5481 22 229
  871.5522 29 302
  871.5564 27 281
  871.5605 14 146
  871.5648 6 62
  871.5689 16 166
  871.5731 8 83
  871.5772 4 42
  871.5897 4 42
  871.5939 4 42
  872.4689 4 42
  872.473 6 62
  872.4939 4 42
  872.5189 12 125
  872.5231 4 42
  872.5356 4 42
//