MassBank Record: MSBNK-RIKEN_IMS-LQA00314
ACCESSION: MSBNK-RIKEN_IMS-LQA00314
RECORD_TITLE: PI(16:0/15-HETE); 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$NAME: PI(16:0/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C45H79O14P
CH$EXACT_MASS: 874.520747
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C45H79O14P/c1-3-5-7-8-9-10-11-12-15-18-21-24-28-32-38(47)56-34-37(35-57-60(54,55)59-45-43(52)41(50)40(49)42(51)44(45)53)58-39(48)33-29-25-22-19-16-13-14-17-20-23-27-31-36(46)30-26-6-4-2/h13-14,19-20,22-23,27,31,36-37,40-46,49-53H,3-12,15-18,21,24-26,28-30,32-35H2,1-2H3,(H,54,55)/b14-13-,22-19-,23-20-,31-27+
CH$LINK: INCHIKEY
AUAVETIROSLVRI-KDOMNELOSA-N
CH$LINK: PUBCHEM
CID:134719524
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 873.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0011000090-e56f588fc4935bb91c1c
PK$NUM_PEAK: 594
PK$PEAK: m/z int. rel.int.
78.9563 15 2
78.95756 25 4
78.95881 31 5
78.96006 25 4
78.96132 15 2
78.96257 51 8
78.96382 41 6
78.96508 15 2
78.96759 10 1
78.9726 10 1
96.9654 10 1
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96.96957 10 1
96.97096 10 1
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99.08036 10 1
113.097 31 5
113.0985 10 1
113.1 15 2
121.0979 25 4
121.0995 20 3
121.101 25 4
121.1026 15 2
121.1041 15 2
121.1057 10 1
149.1389 10 1
151.1496 10 1
151.1565 10 1
152.9869 25 4
152.9904 20 3
152.9922 61 9
152.9939 46 7
152.9957 56 8
152.9974 51 8
152.9992 61 9
153.0009 31 5
153.0027 31 5
153.0044 20 3
153.0061 15 2
165.1642 10 1
175.1387 20 3
175.1405 31 5
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175.1443 61 9
175.1461 117 17
175.148 117 17
175.1499 51 8
175.1517 82 12
175.1536 51 8
175.1555 51 8
175.1573 20 3
175.1592 25 4
175.1611 15 2
175.1629 10 1
175.1648 10 1
189.1631 10 1
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201.1259 10 1
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203.1681 10 1
203.1701 10 1
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203.1742 10 1
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203.1842 25 4
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204.9963 10 1
205.1196 10 1
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219.1245 25 4
219.1266 56 8
219.1287 102 15
219.1308 122 18
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219.1412 204 30
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297.0653 10 1
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301.2041 124 18
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//
