MassBank Record: MSBNK-RIKEN_IMS-LQA00366
ACCESSION: MSBNK-RIKEN_IMS-LQA00366
RECORD_TITLE: PI(18:1/20-HDoHE); 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$NAME: PI(18:1/20-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C49H81O14P
CH$EXACT_MASS: 924.536397
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
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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
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241.0251 66 17
241.0273 31 8
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241.0361 10 3
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241.1785 10 3
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271.1721 10 3
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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
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343.2355 195 49
343.2381 139 35
343.2408 82 21
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//
