MassBank Record: MSBNK-RIKEN_IMS-LQA00359
ACCESSION: MSBNK-RIKEN_IMS-LQA00359
RECORD_TITLE: PI(18:1/15-HEPE); 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$NAME: PI(18:1/15-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C47H79O14P
CH$EXACT_MASS: 898.520747
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CC
CH$IUPAC: InChI=1S/C47H79O14P/c1-3-5-7-9-10-11-12-13-14-15-16-20-23-26-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-24-21-18-17-19-22-25-29-33-38(48)32-28-8-6-4-2/h6,8,13-14,17,19,21,24-25,28-29,32,38-39,42-48,51-55H,3-5,7,9-12,15-16,18,20,22-23,26-27,30-31,33-37H2,1-2H3,(H,56,57)/b8-6-,14-13-,19-17-,24-21-,29-25-,32-28+
CH$LINK: INCHIKEY
KDHFUUZULPVIIH-NFCLYBODSA-N
CH$LINK: PUBCHEM
CID:134743338
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: splash10-0002-0010000090-e65d64146367a072965f
PK$NUM_PEAK: 664
PK$PEAK: m/z int. rel.int.
78.95551 25 4
78.95676 15 2
78.95802 15 2
78.95927 25 4
78.96052 46 7
78.96178 41 6
78.96303 36 5
78.96428 41 6
78.96554 10 1
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83.05702 10 1
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96.9742 10 1
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107.0859 10 1
107.0917 10 1
121.058 10 1
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121.1061 15 2
147.1095 10 1
147.1215 10 1
149.1307 10 1
149.1324 10 1
152.9856 20 3
152.9891 20 3
152.9909 25 4
152.9926 25 4
152.9944 56 8
152.9961 25 4
152.9978 41 6
152.9996 41 6
153.0013 36 5
153.0031 10 1
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153.0066 31 4
153.0083 10 1
163.1508 10 1
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175.1465 25 4
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175.154 20 3
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193.1254 10 1
201.1323 10 1
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281.2555 441 64
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281.2626 133 19
281.265 107 16
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//
