MassBank Record: MSBNK-RIKEN_IMS-LQA00343
ACCESSION: MSBNK-RIKEN_IMS-LQA00343
RECORD_TITLE: PI(18:0/17,18-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$NAME: PI(18:0/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C47H81O14P
CH$EXACT_MASS: 900.536397
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C47H81O14P/c1-3-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-40(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)34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-39-38(4-2)60-39/h13,16-17,20,22,25-26,29,37-39,42-47,50-54H,3-12,14-15,18-19,21,23-24,27-28,30-36H2,1-2H3,(H,55,56)/b16-13-,20-17-,25-22-,29-26-
CH$LINK: INCHIKEY
CDNPBSRENKZASV-YYTNFJIHSA-N
CH$LINK: PUBCHEM
CID:134723437
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-a2471d7024c02713757d
PK$NUM_PEAK: 528
PK$PEAK: m/z int. rel.int.
71.05208 20 2
78.95671 41 4
78.95796 20 2
78.95922 61 7
78.96172 20 2
78.96298 41 4
78.96423 20 2
78.96549 20 2
78.96674 41 4
78.96799 20 2
96.96722 20 2
96.97556 51 6
109.1103 20 2
135.118 20 2
149.1324 20 2
152.9857 20 2
152.9874 20 2
152.9892 51 6
152.9909 112 12
152.9926 122 13
152.9944 102 11
152.9961 92 10
152.9979 133 15
152.9996 112 12
153.0014 133 15
153.0031 61 7
153.0066 20 2
189.1694 20 2
201.1544 20 2
201.1644 20 2
215.1704 20 2
215.1725 61 7
215.1745 20 2
215.1766 51 6
215.1787 71 8
215.1808 51 6
215.1828 112 12
215.1849 61 7
215.187 82 9
215.189 31 3
215.1911 31 3
215.2035 20 2
222.987 20 2
222.9892 41 4
222.9913 71 8
222.9934 102 11
222.9955 143 16
222.9976 153 17
222.9997 143 16
223.0018 194 21
223.0039 153 17
223.006 143 16
223.0081 143 16
223.0102 71 8
223.0145 20 2
229.1776 21 2
239.7482 21 2
240.2619 31 3
240.2728 21 2
240.2903 21 2
240.9119 21 2
240.9842 21 2
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240.9908 11 1
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240.9951 33 4
240.9973 230 25
240.9995 202 22
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241.0039 521 57
241.0061 447 49
241.0083 806 88
241.0105 728 80
241.0126 931 102
241.0148 816 89
241.017 619 68
241.0192 619 68
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241.0258 163 18
241.028 120 13
241.0302 119 13
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283.2493 175 19
283.2516 338 37
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283.2588 741 81
283.2611 1109 121
283.2635 971 106
283.2659 1109 121
283.2683 896 98
283.2707 875 96
283.273 566 62
283.2754 475 52
283.2778 310 34
283.2802 275 30
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283.2849 77 8
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283.3015 11 1
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297.0195 20 2
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297.0244 20 2
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299.195 71 8
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299.1999 61 7
299.2023 102 11
299.2047 102 11
299.2072 31 3
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299.2121 71 8
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299.2194 20 2
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299.2243 20 2
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315.0262 20 2
315.0362 61 7
315.0387 20 2
315.0412 51 6
315.0462 71 8
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315.0512 82 9
315.0537 92 10
315.0562 31 3
315.0587 61 7
315.0612 31 3
315.0887 21 2
316.2244 42 5
316.2269 21 2
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317.1835 31 3
317.1886 21 2
317.1911 41 4
317.1936 63 7
317.1961 62 7
317.1986 178 19
317.2011 273 30
317.2036 315 34
317.2061 251 27
317.2087 347 38
317.2112 455 50
317.2137 474 52
317.2162 465 51
317.2187 254 28
317.2213 201 22
317.2238 180 20
317.2263 84 9
317.2288 74 8
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317.2338 42 5
317.2363 32 4
317.2413 11 1
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317.269 11 1
322.0975 11 1
347.2052 11 1
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//
