ACCESSION: MSBNK-RIKEN_IMS-LQA00351
RECORD_TITLE: PI(18:0/8-HEPE); 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$NAME: PI(18:0/8-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₇H₈₁O₁₄P
CH$EXACT_MASS: 900.536397
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H81O14P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-30-34-40(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)35-31-27-26-29-33-38(48)32-28-24-22-20-14-12-10-8-6-4-2/h6,8,12,14,22,24,26,28-29,32,38-39,42-48,51-55H,3-5,7,9-11,13,15-21,23,25,27,30-31,33-37H2,1-2H3,(H,56,57)/b8-6-,14-12-,24-22-,29-26-,32-28+
CH$LINK: INCHIKEY KUNXSIICKHJNDH-UNVVUJHJSA-N
CH$LINK: PUBCHEM CID:134745185

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$FOCUSED_ION: PRECURSOR_M/Z 899.5291178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0000000090-8956bad8b5cfb7bc2ef4
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
  78.9617 20 16
  78.96671 20 16
  127.0736 20 16
  127.0752 20 16
  155.0623 20 16
  155.0711 61 49
  155.0746 31 25
  155.0764 20 16
  155.0817 20 16
  161.1349 41 33
  161.142 20 16
  222.9953 20 16
  223.0058 20 16
  223.0079 41 33
  240.9949 20 16
  241.0015 41 33
  241.0037 41 33
  241.0059 82 66
  241.0081 92 74
  241.0103 143 115
  241.0125 82 66
  241.0146 102 82
  241.0168 102 82
  241.019 51 41
  241.0212 61 49
  241.0234 20 16
  253.2151 31 25
  255.2083 20 16
  255.215 20 16
  255.2195 41 33
  255.2218 20 16
  255.224 20 16
  259.0228 20 16
  283.2467 20 16
  283.2491 41 33
  283.2514 20 16
  283.2538 20 16
  283.2562 61 49
  283.2585 51 41
  283.2609 82 66
  283.2633 82 66
  283.2657 122 98
  283.268 71 57
  283.2728 51 41
  283.2751 31 25
  283.2799 31 25
  283.2823 31 25
  283.2918 20 16
  297.0436 20 16
  297.0484 20 16
  299.1923 20 16
  299.1947 41 33
  299.2021 20 16
  299.2045 41 33
  317.1933 20 16
  317.1958 20 16
  317.2034 41 33
  317.2059 41 33
  317.2084 20 16
  317.2109 61 49
  317.2134 82 66
  317.2159 41 33
  317.2184 61 49
  317.2209 20 16
  317.226 41 33
  371.0771 20 16
  419.2384 31 25
  419.2413 51 41
  419.2471 20 16
  419.25 41 33
  419.2528 31 25
  419.2557 51 41
  419.2586 51 41
  419.2615 71 57
  419.2644 41 33
  419.2673 31 25
  419.2702 20 16
  419.276 20 16
  420.2733 20 16
  437.2678 20 16
  453.1922 20 16
  453.1953 20 16
  453.2013 20 16
  453.2103 20 16
  453.2193 20 16
  453.2223 20 16
  499.7115 20 16
  500.6772 20 16
  581.2905 20 16
  581.2939 41 33
  581.3007 51 41
  581.3041 41 33
  581.3076 20 16
  581.3109 51 41
  581.3143 41 33
  581.3177 20 16
  581.3211 31 25
  581.3245 61 49
  581.3279 82 66
  581.3314 20 16
  581.3347 20 16
  581.3381 20 16
  581.3416 51 41
  581.345 20 16
  597.2891 20 16
  599.2943 20 16
  599.3115 20 16
  599.315 31 25
  599.3184 20 16
  599.3219 20 16
  599.3288 31 25
  599.3323 31 25
  615.236 20 16
  615.257 31 25
  615.285 20 16
  671.4493 20 16
  708.4108 20 16
  896.692 20 16
  896.6962 20 16
  896.7131 20 16
  899.4193 31 25
  899.4489 62 50
  899.4531 31 25
  899.4574 55 44
  899.4616 33 27
  899.4658 34 27
  899.47 66 53
  899.4743 77 62
  899.4785 46 37
  899.4828 381 307
  899.487 202 163
  899.4912 451 364
  899.4954 529 427
  899.4997 581 469
  899.5039 534 431
  899.5082 628 507
  899.5124 857 692
  899.5166 927 748
  899.5208 838 676
  899.5251 1133 914
  899.5293 1198 967
  899.5336 1111 897
  899.5378 1171 945
  899.542 978 789
  899.5463 850 686
  899.5505 1238 999
  899.5547 915 738
  899.559 858 692
  899.5632 693 559
  899.5674 564 455
  899.5717 507 409
  899.5759 344 278
  899.5801 271 219
  899.5843 291 235
  899.5886 178 144
  899.5928 225 182
  899.597 90 73
  899.6013 93 75
  899.6055 93 75
  899.6097 57 46
  899.614 47 38
  899.6182 35 28
  899.6224 55 44
  899.6266 31 25
  900.2658 12 10
  900.4817 20 16
  900.5156 31 25
  900.524 51 41
  900.5283 20 16
  900.5325 51 41
  900.541 41 33
  900.5494 31 25
  900.5537 61 49
  900.5621 31 25
  900.5706 20 16
  900.5918 31 25
//