MassBank Record: MSBNK-RIKEN_IMS-LQA00086
ACCESSION: MSBNK-RIKEN_IMS-LQA00086
RECORD_TITLE: PC(16:1/18-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$NAME: PC(16:1/18-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H76NO9P
CH$EXACT_MASS: 793.525767
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-9-10-11-12-13-16-20-23-26-29-32-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-33-30-27-24-21-18-15-14-17-19-22-25-28-31-34-41(46)7-2/h12-13,15,17-19,24-25,27-28,31,34,41-42,46H,6-11,14,16,20-23,26,29-30,32-33,35-40H2,1-5H3/b13-12-,18-15-,19-17-,27-24-,28-25-,34-31+
CH$LINK: INCHIKEY
GLHMCDUCFLISFM-IJNKCLHZSA-N
CH$LINK: PUBCHEM
CID:134732790
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 852.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-004i-0021000900-f4c11f85c65ac4fcea75
PK$NUM_PEAK: 216
PK$PEAK: m/z int. rel.int.
78.95796 5 17
109.1044 5 17
161.1316 5 17
161.1369 5 17
168.0387 10 34
168.0497 5 17
201.1567 5 17
215.1707 8 27
215.1749 18 61
215.1769 8 27
215.179 18 61
215.1811 10 34
215.1831 8 27
215.1852 8 27
224.0653 5 17
224.0675 5 17
224.0696 10 34
224.0717 5 17
224.0738 5 17
253.1955 5 17
253.2 5 17
253.2022 20 68
253.2045 25 85
253.2067 38 129
253.209 46 156
253.2112 59 200
253.2135 89 301
253.2157 76 257
253.218 76 257
253.2202 51 173
253.2224 76 257
253.2247 28 95
253.2269 43 146
253.2292 13 44
253.2314 10 34
253.2359 8 27
253.2426 5 17
254.2181 5 17
255.1976 5 17
255.1999 8 27
255.2021 10 34
255.2044 18 61
255.2066 8 27
255.2089 20 68
255.2112 10 34
255.2134 23 78
255.2157 8 27
255.2179 15 51
255.2224 8 27
255.2269 5 17
259.1529 8 27
259.1597 10 34
259.1619 5 17
259.1642 10 34
259.1665 18 61
259.1688 10 34
259.171 10 34
259.1733 23 78
259.1756 8 27
259.1778 5 17
259.1801 5 17
259.1824 15 51
259.196 5 17
273.203 5 17
273.2147 8 27
273.217 5 17
273.224 8 27
281.2444 5 17
299.1809 5 17
299.1833 5 17
299.1858 5 17
299.1906 5 17
299.1931 23 78
299.1955 15 51
299.198 28 95
299.2004 20 68
299.2029 13 44
299.2053 31 105
299.2077 25 85
299.2102 10 34
299.2126 13 44
299.2151 13 44
299.2175 5 17
299.2199 8 27
317.1791 5 17
317.1841 10 34
317.1866 8 27
317.1891 5 17
317.1917 13 44
317.1942 20 68
317.1967 23 78
317.1992 33 112
317.2017 66 224
317.2042 33 112
317.2067 38 129
317.2093 56 190
317.2118 56 190
317.2143 54 183
317.2168 64 217
317.2193 51 173
317.2218 56 190
317.2243 36 122
317.2268 15 51
317.2294 15 51
317.2319 13 44
317.2344 8 27
317.2369 5 17
317.2394 13 44
460.2859 5 17
460.289 5 17
478.2576 5 17
478.2638 5 17
478.2668 8 27
478.273 8 27
478.2761 8 27
478.2792 5 17
478.2823 5 17
478.2885 18 61
478.2915 23 78
478.2946 5 17
478.2977 15 51
478.3008 13 44
478.3039 13 44
478.3069 13 44
478.31 15 51
478.3131 10 34
478.3162 10 34
478.3193 5 17
524.2595 5 17
524.2691 5 17
542.2838 5 17
542.2969 5 17
542.3134 5 17
707.4297 5 17
707.4447 8 27
720.7393 5 17
759.4861 5 17
765.533 5 17
776.0627 5 17
778.4347 13 44
778.4387 8 27
778.4426 8 27
778.4465 10 34
778.4504 8 27
778.4544 28 95
778.4583 41 139
778.4623 59 200
778.4662 59 200
778.4702 77 261
778.4741 62 210
778.478 166 562
778.4819 127 430
778.4859 185 626
778.4898 180 610
778.4938 216 731
778.4977 245 830
778.5016 232 786
778.5056 235 796
778.5095 259 877
778.5134 295 999
778.5174 227 769
778.5213 173 586
778.5253 188 637
778.5292 174 589
778.5331 195 660
778.537 114 386
778.541 128 433
778.5449 62 210
778.5489 46 156
778.5528 36 122
778.5568 31 105
778.5607 41 139
778.5646 23 78
778.5685 10 34
778.5725 23 78
778.5764 8 27
778.5804 5 17
778.5843 13 44
778.5883 8 27
779.498 8 27
779.5019 8 27
779.5059 5 17
779.5098 5 17
779.5176 8 27
779.5255 8 27
779.5374 5 17
779.5413 5 17
793.4699 8 27
793.4858 5 17
808.7653 5 17
852.4763 8 27
852.4928 5 17
852.501 8 27
852.5051 15 51
852.5093 10 34
852.5134 15 51
852.5175 13 44
852.5216 15 51
852.5258 18 61
852.5298 28 95
852.534 10 34
852.5381 13 44
852.5422 13 44
852.5463 13 44
852.5505 38 129
852.5546 38 129
852.5587 20 68
852.5628 23 78
852.567 20 68
852.571 15 51
852.5752 18 61
852.5793 13 44
852.5834 13 44
852.5875 5 17
852.5999 8 27
852.9913 5 17
//