MassBank Record: MSBNK-RIKEN_IMS-LQA00366
ACCESSION: MSBNK-RIKEN_IMS-LQA00366
RECORD_TITLE: PI(18:1/20-HDoHE); 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$NAME: PI(18:1/20-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C49H81O14P
CH$EXACT_MASS: 925.149
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C49H81O14P/c1-3-5-6-7-8-9-10-11-14-18-21-24-27-30-33-36-42(51)60-38-41(39-61-64(58,59)63-49-47(56)45(54)44(53)46(55)48(49)57)62-43(52)37-34-31-28-25-22-19-16-13-12-15-17-20-23-26-29-32-35-40(50)4-2/h11-14,17,19-20,22,26,28-29,31-32,35,40-41,44-50,53-57H,3-10,15-16,18,21,23-25,27,30,33-34,36-39H2,1-2H3,(H,58,59)/b13-12-,14-11-,20-17-,22-19-,29-26-,31-28-,35-32+
CH$LINK: INCHIKEY
LMDJLGVMNSPPES-OGBWOSHPSA-N
CH$LINK: PUBCHEM
CID:134747126
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 923.5291178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0010000009-4e436251746cb05a99e3
PK$NUM_PEAK: 470
PK$PEAK: m/z int. rel.int.
78.95736 10 3
78.95986 10 3
78.96112 15 4
78.96237 15 4
93.07578 10 3
96.96797 10 3
107.091 15 4
131.0821 10 3
135.1141 10 3
135.1206 10 3
149.1386 10 3
152.992 25 6
152.9937 10 3
152.9955 25 6
152.9972 25 6
152.9989 25 6
153.0007 15 4
153.0024 20 5
153.0042 10 3
187.1462 10 3
187.1481 15 4
187.15 10 3
187.152 20 5
187.1616 10 3
189.159 10 3
189.1648 10 3
189.1959 10 3
207.1269 10 3
207.137 15 4
222.9906 10 3
222.9927 25 6
222.9948 10 3
222.9969 20 5
222.999 36 9
223.0011 20 5
223.0033 25 6
223.0054 36 9
223.0075 20 5
223.0096 20 5
223.0138 10 3
223.0159 10 3
223.018 10 3
227.1777 10 3
227.1798 20 5
227.1862 10 3
240.9901 10 3
240.9923 15 4
240.9945 41 10
240.9967 31 8
240.9989 82 21
241.0011 112 28
241.0032 163 41
241.0054 199 50
241.0076 184 46
241.0098 245 62
241.012 311 79
241.0142 214 54
241.0164 255 64
241.0186 194 49
241.0208 92 23
241.0229 107 27
241.0251 66 17
241.0273 31 8
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241.0339 15 4
241.0361 10 3
241.0383 10 3
241.1785 10 3
241.1829 41 10
241.1851 31 8
241.1873 36 9
241.1895 87 22
241.1917 46 12
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241.196 46 12
241.1982 61 15
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241.2026 76 19
241.2048 15 4
241.207 10 3
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247.171 10 3
247.1732 10 3
259.0019 10 3
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259.0269 10 3
259.0291 20 5
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259.1722 10 3
271.1721 10 3
280.3495 10 3
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280.3637 10 3
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281.2125 31 8
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281.2172 88 22
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281.222 77 19
281.2243 139 35
281.2267 119 30
281.2291 166 42
281.2314 105 27
281.2338 188 47
281.2361 208 53
281.2385 146 37
281.2409 256 65
281.2433 247 62
281.2456 288 73
281.248 308 78
281.2503 361 91
281.2527 220 56
281.2551 197 50
281.2574 197 50
281.2598 155 39
281.2622 83 21
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281.2669 36 9
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285.204 10 3
297.0238 15 4
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297.0335 15 4
297.0359 20 5
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297.0408 20 5
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315.0631 10 3
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325.1861 15 4
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325.2014 10 3
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325.2065 31 8
325.209 51 13
325.2115 92 23
325.2141 66 17
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325.2192 66 17
325.2217 51 13
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325.2319 41 10
325.2344 25 6
325.237 15 4
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342.1359 10 3
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343.1989 21 5
343.2015 26 7
343.2042 36 9
343.2068 67 17
343.2094 46 12
343.212 134 34
343.2146 67 17
343.2172 133 34
343.2198 149 38
343.2224 180 45
343.2251 230 58
343.2277 282 71
343.2303 200 51
343.2329 184 46
343.2355 195 49
343.2381 139 35
343.2408 82 21
343.2433 46 12
343.246 66 17
343.2486 46 12
343.2512 41 10
343.2538 25 6
343.2564 20 5
343.259 10 3
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417.2041 10 3
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417.2156 15 4
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417.2213 36 9
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417.23 46 12
417.2329 76 19
417.2357 51 13
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417.2415 92 23
417.2444 82 21
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417.2588 36 9
417.2617 15 4
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//