MassBank Record: MSBNK-RIKEN_IMS-LQA00355
ACCESSION: MSBNK-RIKEN_IMS-LQA00355
RECORD_TITLE: PI(18:1/11,12-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$NAME: PI(18:1/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C47H79O14P
CH$EXACT_MASS: 898.520747
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H79O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-25-29-33-40(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)34-30-26-22-19-20-24-28-32-39-38(60-39)31-27-23-10-8-6-4-2/h6,8,14-15,19,22-24,27-28,37-39,42-47,50-54H,3-5,7,9-13,16-18,20-21,25-26,29-36H2,1-2H3,(H,55,56)/b8-6-,15-14-,22-19-,27-23-,28-24-
CH$LINK: INCHIKEY
SLRPCIZAQOLUQD-SKIHJHLBSA-N
CH$LINK: PUBCHEM
CID:134767090
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: splash10-0002-0010000090-45e9c3d7b4879eac1fa0
PK$NUM_PEAK: 632
PK$PEAK: m/z int. rel.int.
78.95676 6 2
78.95802 10 4
78.95927 18 7
78.96052 20 8
78.96178 6 2
78.96303 8 3
78.96428 10 4
78.96554 8 3
78.96679 6 2
78.96805 4 2
96.96723 8 3
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96.97001 10 4
109.1043 6 2
121.0999 4 2
121.1014 4 2
121.103 4 2
134.9851 4 2
135.0835 4 2
135.1163 6 2
135.1229 4 2
141.0165 4 2
148.035 4 2
149.0927 4 2
149.0944 4 2
149.0978 6 2
149.1013 4 2
151.11 4 2
152.9855 8 3
152.9873 6 2
152.989 10 4
152.9908 18 7
152.9925 20 8
152.9943 22 9
152.996 29 12
152.9978 27 11
152.9995 31 12
153.0012 16 6
153.003 16 6
153.0047 4 2
153.01 4 2
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167.0995 12 5
167.1014 18 7
167.1032 24 10
167.105 31 12
167.1068 55 22
167.1087 45 18
167.1105 47 19
167.1123 24 10
167.1141 12 5
167.116 16 6
167.1196 8 3
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179.0954 4 2
179.0992 8 3
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281.2457 280 112
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//
