MassBank Record: MSBNK-RIKEN_IMS-LQA00337
ACCESSION: MSBNK-RIKEN_IMS-LQA00337
RECORD_TITLE: PI(18:0/14,15-EET); 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$NAME: PI(18:0/14,15-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C47H83O14P
CH$EXACT_MASS: 902.552047
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC
CH$IUPAC: InChI=1S/C47H83O14P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-40(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)34-30-26-23-20-17-16-18-21-24-28-32-39-38(60-39)31-27-6-4-2/h16,18,20,23-24,28,37-39,42-47,50-54H,3-15,17,19,21-22,25-27,29-36H2,1-2H3,(H,55,56)/b18-16-,23-20-,28-24-
CH$LINK: INCHIKEY
PJAUYMUVXITNMD-MDXJTCNISA-N
CH$LINK: PUBCHEM
CID:134758151
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 901.5447679
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0010000009-ba13ae5618a72718e3df
PK$NUM_PEAK: 496
PK$PEAK: m/z int. rel.int.
78.9553 20 3
78.95655 41 5
78.95906 61 8
78.96031 31 4
78.96157 51 6
78.96282 31 4
96.97121 20 3
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113.0912 20 3
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113.1017 31 4
121.0966 20 3
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152.9872 20 3
152.9889 41 5
152.9906 61 8
152.9924 133 17
152.9941 82 10
152.9959 82 10
152.9976 173 22
152.9994 61 8
153.0011 82 10
153.0029 51 6
153.0064 20 3
175.1445 31 4
175.1463 20 3
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177.7534 20 3
203.1683 20 3
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203.1763 20 3
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203.1904 20 3
203.1924 20 3
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207.1333 20 3
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219.1226 20 3
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219.1289 41 5
219.131 51 6
219.133 82 10
219.1351 31 4
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219.1414 102 13
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219.1456 71 9
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//