MassBank Record: MSBNK-RIKEN_IMS-LQA00216
ACCESSION: MSBNK-RIKEN_IMS-LQA00216
RECORD_TITLE: PE(16:1e/16,17-EpDPE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PE(16:1e/16,17-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H74NO8P
CH$EXACT_MASS: 764.04
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-7-8-9-10-11-12-15-18-21-24-27-31-36-48-38-40(39-50-53(46,47)49-37-35-44)51-43(45)34-30-26-23-20-17-14-13-16-19-22-25-29-33-42-41(52-42)32-28-6-4-2/h6,14,16-17,19,23,25-26,28-29,31,36,40-42H,3-5,7-13,15,18,20-22,24,27,30,32-35,37-39,44H2,1-2H3,(H,46,47)/b17-14-,19-16-,26-23-,28-6-,29-25-,36-31-
CH$LINK: INCHIKEY
MDURGUBHGGKEOW-KQOZDKIWSA-N
CH$LINK: PUBCHEM
CID:134749103
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 762.5079288
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0143400900-a0e1ae5c03f0cfd2ff7f
PK$NUM_PEAK: 594
PK$PEAK: m/z int. rel.int.
78.95583 20 10
78.95834 20 10
78.95959 31 16
78.96085 51 26
78.9621 31 16
78.96335 31 16
78.96837 20 10
93.07407 31 16
95.05557 20 10
107.0789 20 10
107.0848 20 10
107.0862 20 10
107.0877 20 10
107.0891 31 16
111.0782 20 10
111.0811 20 10
111.0826 31 16
117.071 20 10
119.0825 31 16
119.0871 20 10
121.063 31 16
121.0677 41 21
121.0708 31 16
121.0724 20 10
121.0956 31 16
121.0987 41 21
121.1003 20 10
121.1019 31 16
121.1034 31 16
122.001 20 10
122.0025 20 10
125.1 31 16
125.9267 20 10
127.0804 20 10
131.0847 20 10
133.0972 20 10
133.0988 20 10
133.1004 20 10
133.1021 41 21
133.1037 51 26
133.1053 20 10
134.0757 20 10
135.1118 20 10
135.1151 31 16
135.1167 20 10
135.1184 31 16
137.0953 20 10
140.0034 20 10
140.005 51 26
140.0067 61 31
140.0084 31 16
140.0101 92 47
140.0117 61 31
140.0134 92 47
140.0151 61 31
140.0167 41 21
140.0184 61 31
140.0201 31 16
143.0887 20 10
147.0774 20 10
147.0791 31 16
147.0825 20 10
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147.086 20 10
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147.1185 20 10
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147.1253 20 10
161.1317 31 16
161.1335 20 10
161.1371 31 16
163.0124 20 10
163.016 20 10
163.0214 20 10
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165.0853 20 10
166.0257 20 10
168.0444 20 10
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172.1738 20 10
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196.0446 82 42
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227.1914 31 16
227.1935 20 10
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229.1522 20 10
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233.1357 20 10
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233.1422 41 21
233.1443 133 68
233.1465 163 84
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233.1508 184 95
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234.1256 20 10
234.1321 20 10
235.1761 20 10
239.2223 31 16
239.2245 31 16
239.2266 20 10
239.2288 51 26
239.2332 122 63
239.2354 92 47
239.2375 92 47
239.2397 82 42
239.2419 51 26
239.2441 122 63
239.2463 102 53
239.2485 41 21
239.2616 20 10
245.1376 20 10
245.1398 31 16
245.142 41 21
245.1442 61 31
245.1464 51 26
245.1486 71 37
245.1508 102 53
245.153 224 115
245.1552 112 58
245.1574 102 53
245.1597 102 53
245.1619 71 37
245.1641 71 37
245.1663 71 37
245.1685 41 21
245.1773 31 16
245.1884 20 10
245.1928 20 10
246.157 31 16
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247.1853 20 10
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//
