MassBank Record: MSBNK-RIKEN_IMS-LQA00097
ACCESSION: MSBNK-RIKEN_IMS-LQA00097
RECORD_TITLE: PC(16:1/8-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$NAME: PC(16:1/8-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H76NO9P
CH$EXACT_MASS: 793.525767
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-12-14-16-18-19-20-22-24-26-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-27-30-34-41(46)33-29-25-23-21-17-15-13-11-9-7-2/h9,11,15-18,23,25,27,29-30,33,41-42,46H,6-8,10,12-14,19-22,24,26,28,31-32,34-40H2,1-5H3/b11-9-,17-15-,18-16-,25-23-,30-27-,33-29+
CH$LINK: INCHIKEY
YGMVYHGQGLWFJV-WLEFBHLWSA-N
CH$LINK: PUBCHEM
CID:134781147
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-0040000900-989eb8bfedcc5e6c1fc0
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
78.96155 4 16
127.075 4 16
155.0674 4 16
155.071 6 24
155.0727 6 24
155.078 4 16
155.0833 4 16
161.1311 10 39
161.1365 4 16
168.0364 4 16
168.0419 8 32
168.0437 6 24
168.0492 4 16
224.0646 4 16
224.0689 4 16
224.071 4 16
252.4409 4 16
253.1924 4 16
253.1947 8 32
253.1969 16 63
253.1992 14 55
253.2014 31 122
253.2036 49 193
253.2059 78 308
253.2081 108 426
253.2104 155 612
253.2126 212 837
253.2149 212 837
253.2171 226 892
253.2194 202 798
253.2216 196 774
253.2239 175 691
253.2261 120 474
253.2283 82 324
253.2306 43 170
253.2328 37 146
253.2351 24 95
253.2373 12 47
253.2396 16 63
253.2418 10 39
253.2441 6 24
254.2285 4 16
255.1968 8 32
255.2058 6 24
255.2081 6 24
255.2126 8 32
255.2148 8 32
255.2193 4 16
281.2505 4 16
299.1774 4 16
299.1799 4 16
299.1872 4 16
299.1896 4 16
299.1921 10 39
299.1945 16 63
299.1994 6 24
299.2067 6 24
299.2092 8 32
299.2116 4 16
299.2141 4 16
317.1906 4 16
317.1981 14 55
317.2007 14 55
317.2032 10 39
317.2057 12 47
317.2082 24 95
317.2107 8 32
317.2132 20 79
317.2157 8 32
317.2182 16 63
317.2232 4 16
317.2258 12 47
317.2433 4 16
453.207 6 24
460.2843 4 16
460.2903 4 16
478.296 4 16
478.2991 6 24
524.2607 6 24
524.264 4 16
524.2737 4 16
524.2802 4 16
524.2834 4 16
542.2653 4 16
542.2686 4 16
542.2719 6 24
542.2752 4 16
542.2785 10 39
542.2818 14 55
542.2883 6 24
542.2916 10 39
542.2949 12 47
542.2982 24 95
542.3015 6 24
542.308 10 39
542.3113 6 24
542.3179 4 16
626.7297 4 16
707.3932 4 16
707.4158 4 16
707.4233 4 16
707.4346 8 32
707.4383 12 47
707.4458 8 32
707.4833 4 16
720.7138 4 16
733.4706 4 16
776.0715 6 24
778.2546 4 16
778.4278 4 16
778.4357 6 24
778.4396 12 47
778.4435 8 32
778.4474 16 63
778.4514 24 95
778.4553 31 122
778.4593 41 162
778.4632 64 253
778.4672 58 229
778.4711 93 367
778.475 127 501
778.4789 156 616
778.4829 191 754
778.4868 226 892
778.4908 165 652
778.4947 229 904
778.4987 253 999
778.5026 230 908
778.5065 226 892
778.5104 220 869
778.5144 230 908
778.5183 235 928
778.5223 194 766
778.5262 215 849
778.5302 151 596
778.5341 133 525
778.538 135 533
778.5419 90 355
778.5459 82 324
778.5498 72 284
778.5538 35 138
778.5577 31 122
778.5616 24 95
778.5656 24 95
778.5695 22 87
778.5734 18 71
778.5774 6 24
778.5814 6 24
778.5853 4 16
778.5892 4 16
779.4634 4 16
779.4674 6 24
779.4792 4 16
779.495 4 16
779.4989 6 24
779.5147 6 24
779.5186 8 32
779.5422 4 16
792.4934 4 16
792.5252 6 24
792.5371 6 24
792.5569 6 24
793.447 6 24
793.4629 4 16
793.4748 6 24
793.4907 6 24
793.5026 4 16
852.4771 4 16
852.4813 4 16
852.4936 4 16
852.5018 6 24
852.506 8 32
852.5101 6 24
852.5142 6 24
852.5183 18 71
852.5225 8 32
852.5266 12 47
852.5307 12 47
852.5348 22 87
852.5389 27 107
852.543 10 39
852.5472 12 47
852.5513 24 95
852.5554 18 71
852.5595 12 47
852.5637 20 79
852.5677 12 47
852.5719 16 63
852.576 14 55
852.5801 8 32
852.5842 4 16
852.6007 4 16
853.5486 4 16
//