ACCESSION: MSBNK-RIKEN_IMS-LQA00106
RECORD_TITLE: PC(16:1e/9-HODE); 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$NAME: PC(16:1e/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₈₀NO₈P
CH$EXACT_MASS: 757.562152
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H80NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-22-27-31-36-48-38-41(39-50-52(46,47)49-37-35-43(3,4)5)51-42(45)34-30-26-23-25-29-33-40(44)32-28-24-21-13-11-9-7-2/h21,24,28,31-32,36,40-41,44H,6-20,22-23,25-27,29-30,33-35,37-39H2,1-5H3/b24-21-,32-28+,36-31-
CH$LINK: INCHIKEY VBUMYHGMAFIBQK-XMIOJHFOSA-N
CH$LINK: PUBCHEM CID:134772484

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$FOCUSED_ION: PRECURSOR_M/Z 816.576008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0030000900-cb74901c2f579d092b9b
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
  93.21754 12 33
  93.21889 12 33
  141.0053 12 33
  141.0119 12 33
  141.0136 12 33
  141.0169 36 99
  141.0186 24 66
  141.0219 12 33
  141.0253 12 33
  171.0947 12 33
  171.0984 12 33
  171.1002 12 33
  255.2296 12 33
  255.2385 12 33
  255.2408 12 33
  267.1424 12 33
  267.1859 12 33
  267.1882 12 33
  267.1951 36 99
  277.1978 12 33
  277.2049 24 66
  277.2072 24 66
  277.2095 24 66
  277.2119 12 33
  277.2142 36 99
  277.2165 24 66
  277.2189 24 66
  277.2212 36 99
  277.2282 12 33
  291.1892 12 33
  291.206 12 33
  293.2079 12 33
  293.2103 12 33
  293.2127 24 66
  293.2151 24 66
  293.2175 12 33
  293.2247 12 33
  295.1974 12 33
  295.2046 12 33
  295.207 12 33
  295.2094 12 33
  295.2118 36 99
  295.2142 36 99
  295.2166 66 181
  295.2191 82 225
  295.2215 110 302
  295.2239 131 360
  295.2263 127 349
  295.2287 142 390
  295.2311 48 132
  295.2335 71 195
  295.2359 12 33
  295.2383 12 33
  295.2408 12 33
  295.2432 24 66
  295.2456 12 33
  295.2745 12 33
  296.2321 24 66
  446.2837 24 66
  446.2956 12 33
  446.3074 12 33
  446.3133 12 33
  446.3193 12 33
  464.2835 12 33
  464.2925 12 33
  464.3016 48 132
  464.3046 12 33
  464.3076 12 33
  464.3107 12 33
  464.3137 12 33
  464.3197 12 33
  464.3228 36 99
  464.3258 12 33
  464.3379 12 33
  466.3256 24 66
  492.3346 12 33
  492.347 12 33
  569.3602 12 33
  569.3635 12 33
  587.3781 12 33
  587.4223 12 33
  587.4597 12 33
  613.4505 12 33
  613.4609 12 33
  660.4531 12 33
  660.4603 12 33
  671.4668 24 66
  671.4777 12 33
  672.4775 12 33
  672.5103 12 33
  697.4666 12 33
  697.4814 12 33
  729.4614 12 33
  729.4803 12 33
  729.4954 24 66
  729.4992 12 33
  731.4514 12 33
  731.4704 12 33
  742.4892 12 33
  742.493 12 33
  742.4968 24 66
  742.5007 59 162
  742.5045 47 129
  742.5083 47 129
  742.5121 74 203
  742.5159 75 206
  742.5198 243 667
  742.5236 131 360
  742.5274 151 414
  742.5313 273 749
  742.535 355 974
  742.5389 364 999
  742.5427 263 722
  742.5465 263 722
  742.5504 150 412
  742.5541 110 302
  742.558 127 349
  742.5618 85 233
  742.5656 82 225
  742.5695 47 129
  742.5732 24 66
  742.5771 36 99
  742.5809 36 99
  742.5886 12 33
  742.6191 12 33
  754.4839 12 33
  754.4877 24 66
  754.4916 12 33
  756.5039 12 33
  756.5155 12 33
  756.5232 12 33
  756.5386 12 33
  756.5425 12 33
  816.476 12 33
  816.48 12 33
  816.5 12 33
  816.512 12 33
  816.524 12 33
  816.5281 12 33
  816.5361 12 33
  816.5481 12 33
  816.5521 12 33
  816.5562 12 33
  816.5641 48 132
  816.5682 36 99
  816.5721 24 66
  816.5762 12 33
  816.5882 36 99
  816.5922 36 99
  816.6002 12 33
  816.6122 12 33
  816.6363 12 33
  816.7084 12 33
//