ACCESSION: MSBNK-RIKEN_IMS-LQA00332
RECORD_TITLE: PI(17:0/18-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$NAME: PI(17:0/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₁O₁₄P
CH$EXACT_MASS: 888.536397
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C46H81O14P/c1-3-5-6-7-8-9-10-11-15-18-21-24-27-30-33-39(48)57-35-38(36-58-61(55,56)60-46-44(53)42(51)41(50)43(52)45(46)54)59-40(49)34-31-28-25-22-19-16-13-12-14-17-20-23-26-29-32-37(47)4-2/h13-14,16-17,22-23,25-26,37-38,41-47,50-54H,3-12,15,18-21,24,27-36H2,1-2H3,(H,55,56)/b16-13-,17-14-,25-22-,26-23-
CH$LINK: INCHIKEY HMRNADXJZCWMEO-ZIPWBXNCSA-N
CH$LINK: PUBCHEM CID:134735783

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$FOCUSED_ION: PRECURSOR_M/Z 887.5291178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0000000090-ced3a696a977be9eb81b
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  152.9902 5 36
  217.1925 5 36
  222.9991 5 36
  241.0033 5 36
  241.0055 5 36
  241.0098 10 72
  241.012 8 58
  241.0142 13 94
  241.0164 5 36
  241.0186 8 58
  259.0224 5 36
  261.1773 5 36
  261.1842 5 36
  269.2378 5 36
  269.2401 5 36
  269.2424 18 130
  269.2447 15 109
  269.247 15 109
  269.2493 10 72
  269.254 8 58
  269.2563 8 58
  269.2632 5 36
  297.0409 5 36
  301.204 5 36
  301.2113 8 58
  319.2041 8 58
  319.2091 5 36
  319.2117 8 58
  319.2142 8 58
  319.2167 15 109
  319.2192 10 72
  319.2217 13 94
  319.2243 15 109
  319.2268 20 145
  319.2293 18 130
  319.2318 18 130
  319.2343 18 130
  319.2369 18 130
  319.2394 13 94
  319.2444 5 36
  319.2469 8 58
  405.2302 5 36
  419.2471 5 36
  567.2659 5 36
  567.2961 5 36
  567.2995 5 36
  567.3029 5 36
  567.3062 8 58
  567.3096 8 58
  567.3163 8 58
  581.3388 5 36
  585.2918 10 72
  585.2986 5 36
  585.302 5 36
  617.2719 5 36
  723.4413 5 36
  723.4603 5 36
  723.4716 8 58
  780.5409 5 36
  887.4395 5 36
  887.4479 5 36
  887.4563 5 36
  887.4605 5 36
  887.4647 5 36
  887.4689 20 145
  887.4731 15 109
  887.4774 15 109
  887.4815 31 224
  887.4857 31 224
  887.4899 43 311
  887.4941 48 347
  887.4984 33 239
  887.5026 59 427
  887.5068 71 514
  887.5109 64 463
  887.5151 92 666
  887.5193 84 608
  887.5236 99 717
  887.5278 74 536
  887.532 122 883
  887.5362 125 905
  887.5404 138 999
  887.5446 125 905
  887.5488 135 977
  887.553 122 883
  887.5572 127 919
  887.5614 115 832
  887.5656 89 644
  887.5698 102 738
  887.574 97 702
  887.5782 61 442
  887.5824 69 500
  887.5866 28 203
  887.5908 20 145
  887.595 28 203
  887.5992 13 94
  887.6035 8 58
  887.6077 10 72
  887.6118 15 109
  887.616 18 130
  887.6202 10 72
  887.6287 5 36
  887.7842 5 36
  888.5285 10 72
  888.5327 5 36
  888.5369 5 36
  888.5411 8 58
  888.5453 5 36
  888.5537 5 36
  888.5579 10 72
//