ACCESSION: MSBNK-RIKEN_IMS-LQA00103
RECORD_TITLE: PC(16:1e/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$NAME: PC(16:1e/18-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₈P
CH$EXACT_MASS: 779.546502
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C44H78NO8P/c1-6-8-9-10-11-12-13-14-19-22-25-28-31-34-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-42(46)7-2/h16-18,20,24,26-27,29,32,34-35,38,42-43,46H,6-15,19,21-23,25,28,30-31,33,36-37,39-41H2,1-5H3/b18-16-,20-17-,27-24-,29-26-,35-32+,38-34-
CH$LINK: INCHIKEY YBOSYVPZRIDFAY-OHJHQJSBSA-N
CH$LINK: PUBCHEM CID:134780654

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$FOCUSED_ION: PRECURSOR_M/Z 838.560358
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-03di-0011100900-d74f8cf64d664924c54c
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  78.96304 31 90
  215.1748 31 90
  215.1789 20 58
  224.0652 20 58
  255.1998 20 58
  255.2065 20 58
  255.2088 20 58
  255.211 20 58
  255.2133 20 58
  255.2155 51 147
  255.22 31 90
  259.1641 20 58
  259.1686 20 58
  259.1709 31 90
  259.18 20 58
  273.2308 20 58
  273.2332 20 58
  299.188 31 90
  299.1905 20 58
  299.1929 51 147
  299.1953 61 176
  299.1978 41 118
  299.2002 51 147
  299.2026 20 58
  299.2051 20 58
  299.2075 31 90
  299.21 31 90
  299.2124 41 118
  299.2148 20 58
  315.1918 20 58
  317.1889 31 90
  317.1939 31 90
  317.1965 31 90
  317.199 41 118
  317.2015 61 176
  317.204 31 90
  317.2065 82 237
  317.209 133 384
  317.2115 51 147
  317.2141 92 266
  317.2166 92 266
  317.2191 61 176
  317.2216 61 176
  317.2241 31 90
  317.2266 61 176
  317.2291 41 118
  329.2068 20 58
  375.2344 20 58
  375.2426 20 58
  446.311 31 90
  446.314 20 58
  446.3169 20 58
  450.5298 20 58
  464.29 31 90
  464.2961 20 58
  464.2991 31 90
  464.3022 20 58
  464.3052 61 176
  464.3082 41 118
  464.3112 71 205
  464.3143 41 118
  464.3174 31 90
  464.3204 61 176
  464.3234 51 147
  464.3264 61 176
  464.3295 20 58
  464.3326 31 90
  464.3447 20 58
  464.3477 20 58
  466.3414 20 58
  693.4183 20 58
  693.4629 21 61
  764.4667 20 58
  764.4745 51 147
  764.4784 31 90
  764.4823 41 118
  764.4861 93 269
  764.4901 124 358
  764.494 146 422
  764.4979 157 453
  764.5018 167 482
  764.5057 231 667
  764.5096 210 606
  764.5135 262 756
  764.5174 346 999
  764.5213 295 852
  764.5252 210 606
  764.5291 295 852
  764.533 307 886
  764.5369 317 915
  764.5408 317 915
  764.5447 243 702
  764.5486 201 580
  764.5525 169 488
  764.5564 159 459
  764.5603 116 335
  764.5642 95 274
  764.5681 41 118
  764.572 61 176
  764.5759 62 179
  764.5798 21 61
  764.5876 20 58
  765.5242 20 58
  765.532 20 58
  778.5164 20 58
  778.5439 41 118
  778.5479 41 118
  778.5518 41 118
  778.5637 31 90
  778.5676 20 58
  838.5259 20 58
  838.5341 31 90
  838.5709 20 58
  838.575 20 58
  838.5791 71 205
  838.5954 20 58
  838.5995 20 58
//