ACCESSION: MSBNK-RIKEN_IMS-LQA00368
RECORD_TITLE: PI(18:1/8,9-EpETE); 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$NAME: PI(18:1/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₇H₇₉O₁₄P
CH$EXACT_MASS: 899.111
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H79O14P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-40(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)34-30-26-25-28-32-39-38(60-39)31-27-23-21-19-12-10-8-6-4-2/h6,8,12,15-16,19,23,25,27-28,37-39,42-47,50-54H,3-5,7,9-11,13-14,17-18,20-22,24,26,29-36H2,1-2H3,(H,55,56)/b8-6-,16-15-,19-12-,27-23-,28-25-
CH$LINK: INCHIKEY KKGCPLJFEXUDSC-IDDXEADPSA-N
CH$LINK: PUBCHEM CID:134744092

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$SPLASH: splash10-0002-0000000090-f4fa1eac6d1db2cc1302
PK$NUM_PEAK: 457
PK$PEAK: m/z int. rel.int.
  73.56748 12 2
  73.57109 12 2
  78.95202 12 2
  78.95451 12 2
  78.95825 24 4
  78.96199 12 2
  95.08053 24 4
  95.08737 12 2
  123.0718 12 2
  123.0734 12 2
  127.0746 12 2
  127.0762 12 2
  127.0778 12 2
  127.0794 24 4
  139.0733 12 2
  139.075 12 2
  149.1263 12 2
  149.1281 12 2
  149.1298 24 4
  152.9875 24 4
  152.9893 60 9
  152.991 12 2
  152.9927 36 6
  152.9945 48 7
  152.9962 48 7
  152.998 80 12
  152.9997 48 7
  155.0624 12 2
  155.0641 12 2
  155.0659 24 4
  155.0676 12 2
  155.0694 24 4
  155.0711 12 2
  155.0763 12 2
  167.0625 24 4
  167.0643 24 4
  167.0661 12 2
  167.0716 24 4
  167.0734 12 2
  177.1201 12 2
  177.1294 12 2
  189.1229 12 2
  189.1287 12 2
  189.1345 12 2
  190.1311 12 2
  190.133 12 2
  190.1369 12 2
  201.155 12 2
  201.157 12 2
  201.161 24 4
  201.167 12 2
  219.1674 12 2
  219.1695 12 2
  219.1715 12 2
  219.1798 12 2
  222.9794 12 2
  222.9899 12 2
  222.9919 12 2
  222.994 36 6
  222.9961 48 7
  222.9982 60 9
  223.0003 24 4
  223.0024 48 7
  223.0045 12 2
  223.0066 24 4
  223.0087 12 2
  223.0108 24 4
  223.0129 12 2
  240.9884 12 2
  240.9949 12 2
  240.9971 36 6
  240.9993 36 6
  241.0014 24 4
  241.0036 144 22
  241.0058 114 18
  241.008 179 28
  241.0101 187 29
  241.0123 93 14
  241.0145 99 15
  241.0167 123 19
  241.0188 95 15
  241.021 48 7
  241.0232 12 2
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  241.0276 12 2
  241.0319 12 2
  253.1834 12 2
  253.1991 12 2
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  253.2214 12 2
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  255.2049 24 4
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  259.0145 36 6
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  259.019 48 7
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  273.2099 12 2
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  281.2264 24 4
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  281.2358 67 10
  281.2381 153 24
  281.2405 117 18
  281.2428 138 21
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  281.2499 103 16
  281.2523 85 13
  281.2546 60 9
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  289.2109 24 4
  297.0195 12 2
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  312.8221 12 2
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  315.0413 12 2
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  317.2057 106 16
  317.2083 131 20
  317.2108 186 29
  317.2133 76 12
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  317.2332 12 2
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  337.2902 12 2
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  417.2295 172 27
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  417.2352 133 21
  417.2381 174 27
  417.2409 74 11
  417.2438 82 13
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  417.2524 36 6
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  453.1841 12 2
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  481.9552 12 2
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  897.5062 5930 917
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  897.5314 2290 354
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//