MassBank Record: MSBNK-RIKEN_IMS-LQA00218
ACCESSION: MSBNK-RIKEN_IMS-LQA00218
RECORD_TITLE: PE(16:1e/17-HDoHE); 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$NAME: PE(16:1e/17-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H74NO8P
CH$EXACT_MASS: 764.04
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C=C\C(O)C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-7-8-9-10-11-12-16-19-22-25-28-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-27-24-21-18-15-13-14-17-20-23-26-30-34-41(45)33-29-6-4-2/h6,14-15,17-18,23-24,26-27,29-30,32,34,37,41-42,45H,3-5,7-13,16,19-22,25,28,31,33,35-36,38-40,44H2,1-2H3,(H,47,48)/b17-14-,18-15-,26-23-,27-24-,29-6-,34-30-,37-32-
CH$LINK: INCHIKEY
WRLKLUNBEVQZBV-FMZRDGNOSA-N
CH$LINK: PUBCHEM
CID:134776848
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-0144300900-0e461407a22c6ae17a0d
PK$NUM_PEAK: 576
PK$PEAK: m/z int. rel.int.
78.9553 20 7
78.9578 31 11
78.95906 41 15
78.96031 31 11
78.96282 31 11
78.96407 41 15
78.96533 31 11
78.96658 20 7
93.06941 20 7
93.07077 20 7
95.08525 51 18
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107.0856 20 7
107.0885 41 15
107.09 31 11
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111.082 41 15
111.0835 41 15
117.0718 20 7
119.048 20 7
119.0803 20 7
119.088 20 7
119.0895 31 11
121.0655 20 7
121.067 51 18
121.095 31 11
121.0996 51 18
121.1012 20 7
121.1043 20 7
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133.0965 41 15
133.0997 31 11
133.103 20 7
133.1046 31 11
133.1128 20 7
135.1128 20 7
135.1177 31 11
135.1193 20 7
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140.0077 51 18
140.0093 102 37
140.011 82 30
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140.016 51 18
140.0177 61 22
140.021 20 7
140.0277 20 7
147.1092 31 11
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245.141 104 38
245.1432 156 56
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245.1476 239 86
245.1499 356 129
245.1521 325 118
245.1543 283 102
245.1565 409 148
245.1587 410 148
245.1609 273 99
245.1631 231 84
245.1653 147 53
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245.1742 31 11
245.1786 42 15
245.1852 20 7
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254.2214 20 7
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273.1341 20 7
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273.1411 61 22
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273.1551 31 11
273.1575 41 15
274.1448 31 11
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274.1518 92 33
274.1541 133 48
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274.1611 184 67
274.1635 145 52
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//
