MassBank Record: MSBNK-RIKEN_IMS-LQA00139
ACCESSION: MSBNK-RIKEN_IMS-LQA00139
RECORD_TITLE: PC(18:1/18-HEPE); 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$NAME: PC(18:1/18-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H80NO9P
CH$EXACT_MASS: 821.557067
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C46H80NO9P/c1-6-8-9-10-11-12-13-14-15-19-22-25-28-31-34-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-35-32-29-26-23-20-17-16-18-21-24-27-30-33-36-43(48)7-2/h14-15,17-18,20-21,26-27,29-30,33,36,43-44,48H,6-13,16,19,22-25,28,31-32,34-35,37-42H2,1-5H3/b15-14-,20-17-,21-18-,29-26-,30-27-,36-33+
CH$LINK: INCHIKEY
GMDHZGOVGKLMEL-KOHFROSLSA-N
CH$LINK: PUBCHEM
CID:134732884
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 880.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0a4i-0021000090-96daaf5e2570a7377b7d
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
168.0405 31 58
215.1727 31 58
215.1747 31 58
215.181 31 58
215.183 20 38
215.1851 20 38
224.0673 20 38
224.0694 31 58
224.0906 20 38
255.202 31 58
255.2042 20 38
255.2065 41 77
255.2087 31 58
255.2132 61 115
255.22 20 38
255.229 31 58
255.2313 20 38
259.1595 20 38
259.1686 31 58
259.1708 51 96
259.1731 20 38
259.1754 20 38
259.1777 20 38
259.1799 20 38
259.1845 20 38
259.189 20 38
281.2347 51 96
281.2371 31 58
281.2394 82 154
281.2418 71 134
281.2441 92 173
281.2465 71 134
281.2489 112 211
281.2513 71 134
281.2536 143 269
281.256 82 154
281.2584 61 115
281.2607 102 192
281.2631 20 38
281.2702 20 38
299.188 20 38
299.1904 20 38
299.1928 20 38
299.1953 61 115
299.1977 51 96
299.2002 61 115
299.2026 20 38
299.205 61 115
299.2075 31 58
299.2124 20 38
299.2221 20 38
317.1914 41 77
317.1939 31 58
317.1964 51 96
317.1989 51 96
317.2014 41 77
317.2039 61 115
317.2065 153 288
317.209 51 96
317.2115 71 134
317.214 102 192
317.2165 133 250
317.2191 102 192
317.2216 61 115
317.2241 41 77
317.2266 41 77
317.2291 41 77
317.2316 20 38
317.2341 20 38
317.2366 20 38
506.3042 20 38
506.3105 31 58
506.3169 41 77
506.3201 31 58
506.3233 20 38
506.3264 20 38
506.3296 20 38
506.3455 20 38
735.4379 20 38
780.766 21 40
804.0203 20 38
806.4667 21 40
806.4747 42 79
806.4787 82 154
806.4827 72 135
806.4867 72 135
806.4907 95 179
806.4947 95 179
806.4987 105 198
806.5027 74 139
806.5067 231 435
806.5107 214 403
806.5148 428 805
806.5187 278 523
806.5228 321 604
806.5268 333 626
806.5308 399 751
806.5348 377 709
806.5388 356 670
806.5428 475 894
806.5468 531 999
806.5508 486 914
806.5548 388 730
806.5588 452 850
806.5628 332 625
806.5668 183 344
806.5709 313 589
806.5748 118 222
806.5789 161 303
806.5829 54 102
806.5869 74 139
806.5909 44 83
806.5949 32 60
806.5989 54 102
806.6029 34 64
806.6109 20 38
806.7231 11 21
807.5369 20 38
807.5529 20 38
821.4696 20 38
880.5346 71 134
880.5472 61 115
880.5514 61 115
880.5555 31 58
880.5598 31 58
880.5639 41 77
880.5681 31 58
880.5765 31 58
880.5807 61 115
880.5849 31 58
880.5891 20 38
880.5933 51 96
880.5974 31 58
880.6016 61 115
880.6058 31 58
880.61 20 38
880.6142 31 58
880.6393 20 38
//