ACCESSION: MSBNK-RIKEN_IMS-LQA00372
RECORD_TITLE: PI(18:2/18-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$NAME: PI(18:2/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₇H₇₉O₁₄P
CH$EXACT_MASS: 899.111
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C47H79O14P/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-38(48)4-2/h8-9,11-12,14-15,17-18,23-24,26-27,38-39,42-48,51-55H,3-7,10,13,16,19-22,25,28-37H2,1-2H3,(H,56,57)/b9-8-,12-11-,17-14-,18-15-,26-23-,27-24-
CH$LINK: INCHIKEY LKKIZFRBMQONSM-WHBJEXBBSA-N
CH$LINK: PUBCHEM CID:134746958

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$FOCUSED_ION: PRECURSOR_M/Z 897.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0010000090-3be9691c863d9433ad7c
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  92.92745 4 33
  152.9937 4 33
  240.9944 4 33
  241.0032 4 33
  241.0054 10 82
  241.0076 6 49
  241.0098 14 115
  241.012 10 82
  241.0164 6 49
  241.0186 18 147
  241.0207 10 82
  259.0201 4 33
  259.0291 4 33
  261.1727 4 33
  261.1772 4 33
  261.1841 4 33
  261.1887 6 49
  261.1932 4 33
  261.1978 4 33
  279.2167 4 33
  279.219 8 66
  279.2214 8 66
  279.2237 8 66
  279.2261 10 82
  279.2308 8 66
  279.2332 22 180
  279.2355 8 66
  279.2379 10 82
  279.2402 16 131
  279.2426 8 66
  279.2497 4 33
  297.0481 4 33
  315.0356 4 33
  319.2115 4 33
  319.2166 4 33
  319.2191 6 49
  319.2216 8 66
  319.2242 16 131
  319.2267 14 115
  319.2292 8 66
  319.2317 14 115
  319.2343 8 66
  319.2368 16 131
  319.2393 6 49
  319.2418 6 49
  415.215 4 33
  415.2322 4 33
  415.2408 4 33
  577.2429 4 33
  577.2633 6 49
  577.2802 8 66
  577.3175 4 33
  577.3243 4 33
  595.2705 4 33
  617.261 8 66
  617.2681 4 33
  894.7087 4 33
  897.4372 4 33
  897.4456 6 49
  897.4541 10 82
  897.4583 16 131
  897.4625 8 66
  897.4668 16 131
  897.471 24 197
  897.4752 31 254
  897.4794 27 221
  897.4837 33 270
  897.4879 35 287
  897.4921 67 549
  897.4963 100 819
  897.5006 71 581
  897.5048 98 802
  897.509 92 753
  897.5132 98 802
  897.5175 100 819
  897.5217 106 868
  897.5259 100 819
  897.5302 116 950
  897.5344 122 999
  897.5386 92 753
  897.5428 69 565
  897.5471 80 655
  897.5513 59 483
  897.5555 49 401
  897.5598 39 319
  897.564 27 221
  897.5682 39 319
  897.5724 29 237
  897.5767 22 180
  897.5809 29 237
  897.5851 12 98
  897.5894 10 82
  897.5936 6 49
  897.5978 12 98
  897.6063 4 33
  897.6147 4 33
  897.619 6 49
  897.6274 4 33
  898.4858 4 33
  898.4942 4 33
  898.5112 4 33
  898.5154 6 49
  898.5196 4 33
  898.5238 4 33
  898.5281 4 33
//