ACCESSION: MSBNK-RIKEN_IMS-LQA00334
RECORD_TITLE: PI(18:0/11,12-EpETE); 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$NAME: PI(18:0/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₇H₈₁O₁₄P
CH$EXACT_MASS: 900.536397
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H81O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-25-29-33-40(48)57-35-37(36-58-62(55,56)61-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)34-30-26-22-19-20-24-28-32-39-38(60-39)31-27-23-10-8-6-4-2/h6,8,19,22-24,27-28,37-39,42-47,50-54H,3-5,7,9-18,20-21,25-26,29-36H2,1-2H3,(H,55,56)/b8-6-,22-19-,27-23-,28-24-
CH$LINK: INCHIKEY MNWOINCUEIFGER-QBMKYDCVSA-N
CH$LINK: PUBCHEM CID:134750124

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$SPLASH: splash10-0002-0010000090-6cff517238f966c0d5bf
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
  78.96422 20 18
  152.9908 20 18
  152.9925 20 18
  152.996 20 18
  153.0048 20 18
  167.1014 20 18
  167.1069 20 18
  167.1105 20 18
  222.9932 20 18
  222.9953 20 18
  222.9995 20 18
  223.0016 20 18
  240.9971 41 36
  240.9993 20 18
  241.0015 31 28
  241.0037 61 54
  241.0059 31 28
  241.0081 61 54
  241.0103 41 36
  241.0124 71 63
  241.0146 51 45
  241.0168 61 54
  241.019 143 127
  241.0212 41 36
  241.0234 31 28
  283.2466 20 18
  283.249 20 18
  283.2514 82 73
  283.2538 61 54
  283.2561 41 36
  283.2585 41 36
  283.2609 92 82
  283.2632 112 99
  283.2656 92 82
  283.268 143 127
  283.2704 41 36
  283.2727 51 45
  283.2751 102 91
  283.2775 31 28
  283.2799 31 28
  283.2823 31 28
  283.287 20 18
  297.0289 20 18
  297.0314 20 18
  297.0484 20 18
  317.2008 31 28
  317.2033 20 18
  317.2083 31 28
  317.2134 31 28
  317.2184 41 36
  317.2209 31 28
  317.2234 20 18
  419.2354 20 18
  419.247 20 18
  419.2528 31 28
  419.2556 82 73
  419.2585 82 73
  419.2614 31 28
  419.2672 31 28
  419.2701 41 36
  419.2845 20 18
  453.2132 20 18
  453.2192 20 18
  581.2836 31 28
  581.287 31 28
  581.2904 41 36
  581.2938 20 18
  581.2972 20 18
  581.3006 51 45
  581.304 41 36
  581.3074 41 36
  581.3108 31 28
  581.3142 61 54
  581.3176 71 63
  581.321 51 45
  581.3278 20 18
  581.3312 41 36
  581.338 20 18
  581.3414 20 18
  599.301 41 36
  599.3114 31 28
  599.3321 51 45
  599.3356 20 18
  599.3391 20 18
  615.2289 20 18
  615.2639 20 18
  826.583 20 18
  867.4762 21 19
  899.4487 41 36
  899.4529 31 28
  899.4571 31 28
  899.4614 84 75
  899.4656 63 56
  899.4698 54 48
  899.4741 78 69
  899.4783 100 89
  899.4825 45 40
  899.4868 239 212
  899.491 289 257
  899.4952 212 188
  899.4995 458 407
  899.5037 388 345
  899.5079 449 399
  899.5121 554 492
  899.5164 681 605
  899.5206 812 721
  899.5248 802 712
  899.5291 1092 970
  899.5333 926 822
  899.5375 842 748
  899.5417 1125 999
  899.546 847 752
  899.5502 740 657
  899.5544 742 659
  899.5587 681 605
  899.5629 659 585
  899.5671 726 645
  899.5714 347 308
  899.5756 326 289
  899.5798 277 246
  899.584 209 186
  899.5883 138 123
  899.5925 126 112
  899.5967 93 83
  899.601 93 83
  899.6052 58 52
  899.6094 70 62
  899.6137 51 45
  899.6179 33 29
  899.7576 12 11
  899.8126 12 11
  900.473 20 18
  900.4984 20 18
  900.5026 20 18
  900.5069 22 20
  900.5111 51 45
  900.5153 31 28
  900.5196 20 18
  900.5238 31 28
  900.528 20 18
  900.5323 41 36
  900.5365 31 28
  900.5407 42 37
  900.545 20 18
  900.5492 31 28
  900.5535 41 36
  900.5577 20 18
  900.5704 20 18
//