MassBank Record: MSBNK-RIKEN_IMS-LQA00320
ACCESSION: MSBNK-RIKEN_IMS-LQA00320
RECORD_TITLE: PI(16:0/8,9-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$NAME: PI(16:0/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C45H77O14P
CH$EXACT_MASS: 872.505097
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H77O14P/c1-3-5-7-9-11-13-14-15-16-18-20-22-27-31-38(46)55-33-35(34-56-60(53,54)59-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)32-28-24-23-26-30-37-36(58-37)29-25-21-19-17-12-10-8-6-4-2/h6,8,12,17,21,23,25-26,35-37,40-45,48-52H,3-5,7,9-11,13-16,18-20,22,24,27-34H2,1-2H3,(H,53,54)/b8-6-,17-12-,25-21-,26-23-
CH$LINK: INCHIKEY
VHLZMXBLOQBRTB-NYGNSNHXSA-N
CH$LINK: PUBCHEM
CID:134773059
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 871.4978177
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0000000090-ff43dfce860ce3b7beda
PK$NUM_PEAK: 631
PK$PEAK: m/z int. rel.int.
78.9534 18 4
78.95465 6 1
78.9559 6 1
78.95714 12 3
78.95839 18 4
78.96088 24 6
78.96587 6 1
83.46255 6 1
83.46383 6 1
96.67649 6 1
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101.8179 6 1
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123.0752 6 1
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123.0814 12 3
127.0685 6 1
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127.078 6 1
127.0812 6 1
127.0843 6 1
148.668 6 1
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148.7039 6 1
149.1249 6 1
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149.1335 18 4
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149.1369 6 1
149.1386 6 1
152.9826 6 1
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152.9895 32 8
152.9913 33 8
152.993 37 9
152.9948 49 12
152.9965 30 7
152.9982 24 6
153 30 7
153.0017 24 6
153.0034 30 7
155.0626 12 3
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155.0696 6 1
155.0714 6 1
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155.0766 12 3
161.0932 6 1
161.0985 6 1
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453.1968 115 28
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//
