MassBank Record: MSBNK-RIKEN_IMS-LQA00326
ACCESSION: MSBNK-RIKEN_IMS-LQA00326
RECORD_TITLE: PI(16:0e/20-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$NAME: PI(16:0e/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C45H81O13P
CH$EXACT_MASS: 860.541482
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C45H81O13P/c1-2-3-4-5-6-7-8-9-17-20-23-26-29-32-35-55-36-38(37-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)33-30-27-24-21-18-15-13-11-10-12-14-16-19-22-25-28-31-34-46/h10,12-13,15-16,19,21,24,38,40-46,48-52H,2-9,11,14,17-18,20,22-23,25-37H2,1H3,(H,53,54)/b12-10-,15-13-,19-16-,24-21-
CH$LINK: INCHIKEY
KIKHEDXETIJZRU-KRYFGHCNSA-N
CH$LINK: PUBCHEM
CID:134743861
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 859.5342032
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0039010070-7e10a33c1b67fbc78f71
PK$NUM_PEAK: 413
PK$PEAK: m/z int. rel.int.
78.95181 36 27
78.95306 24 18
78.95431 48 35
78.95555 60 44
78.9568 130 96
78.95804 73 54
78.95929 117 86
78.96054 48 35
78.96178 36 27
78.96428 12 9
78.96552 12 9
81.06692 12 9
81.06818 12 9
81.07071 12 9
96.95909 12 9
96.96047 24 18
96.96185 12 9
96.96323 24 18
96.96461 12 9
96.96599 12 9
96.96737 24 18
96.96875 36 27
96.97014 12 9
96.97152 12 9
96.9729 36 27
96.97566 12 9
119.0872 24 18
121.0945 12 9
121.1037 12 9
121.1052 12 9
135.1109 36 27
135.1158 12 9
135.1174 12 9
141.0852 12 9
141.0919 12 9
141.0936 12 9
163.0732 12 9
163.075 12 9
163.0768 12 9
163.1449 12 9
163.1503 12 9
163.1521 24 18
163.1556 12 9
163.1574 12 9
167.4001 12 9
167.4055 12 9
167.4128 12 9
177.1315 12 9
177.1539 12 9
177.1558 12 9
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177.1707 12 9
177.4901 12 9
177.492 12 9
186.444 12 9
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191.1694 12 9
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193.1544 12 9
206.0565 12 9
206.0585 12 9
210.3549 12 9
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210.7986 12 9
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217.1894 12 9
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222.7286 12 9
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222.9987 48 35
223.0008 60 44
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241.0173 138 102
241.0195 111 82
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283.1923 24 18
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301.2314 12 9
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315.3685 12 9
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318.2168 12 9
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318.2468 12 9
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319.2058 59 43
319.2083 59 43
319.2108 102 75
319.2133 144 106
319.2159 394 290
319.2184 517 381
319.2209 851 627
319.2234 931 686
319.2259 1356 999
319.2284 924 681
319.2309 817 602
319.2334 642 473
319.2359 423 312
319.2384 248 183
319.2409 168 124
319.2434 71 52
319.2459 59 43
319.2484 47 35
319.2509 47 35
319.256 12 9
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//
