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
//