ACCESSION: MSBNK-RIKEN_IMS-LQA00101
RECORD_TITLE: PC(16:1e/14,15-EET); 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$NAME: PC(16:1e/14,15-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₀NO₈P
CH$EXACT_MASS: 781.562152
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC
CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-11-12-13-14-15-16-19-22-25-28-32-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-31-27-24-21-18-17-20-23-26-30-34-43-42(53-43)33-29-9-7-2/h17,20-21,24,26,30,32,37,41-43H,6-16,18-19,22-23,25,27-29,31,33-36,38-40H2,1-5H3/b20-17-,24-21-,30-26-,37-32-
CH$LINK: INCHIKEY KNWAHRDIEJGKGS-BBHLTBEVSA-N
CH$LINK: PUBCHEM CID:134744488

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$FOCUSED_ION: PRECURSOR_M/Z 840.576008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0002000900-00039bc2ef31cbecde62
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  175.1409 20 64
  175.1502 20 64
  219.1373 20 64
  219.1394 20 64
  219.1456 20 64
  257.2091 31 99
  257.2159 20 64
  257.2181 20 64
  257.2272 20 64
  257.2317 31 99
  275.2325 20 64
  301.204 20 64
  301.2089 41 130
  301.2137 31 99
  301.2162 20 64
  301.2187 51 162
  301.2211 20 64
  301.226 20 64
  319.204 20 64
  319.2065 41 130
  319.209 20 64
  319.2115 20 64
  319.2141 31 99
  319.2166 61 194
  319.2191 82 261
  319.2216 122 388
  319.2242 61 194
  319.2267 112 356
  319.2292 122 388
  319.2317 41 130
  319.2342 41 130
  319.2368 82 261
  319.2393 31 99
  319.2443 51 162
  319.2468 31 99
  319.2519 20 64
  319.2544 20 64
  446.2914 20 64
  446.3004 20 64
  446.3123 31 99
  446.3212 20 64
  464.2852 20 64
  464.3065 41 130
  464.3095 82 261
  464.3125 20 64
  464.3156 31 99
  464.3186 31 99
  464.3247 20 64
  464.3277 31 99
  464.3369 31 99
  464.3399 20 64
  498.223 21 67
  665.2359 21 67
  766.4697 20 64
  766.4736 20 64
  766.4775 20 64
  766.4814 83 264
  766.4854 41 130
  766.4893 31 99
  766.4932 62 197
  766.4971 21 67
  766.501 32 102
  766.5049 84 267
  766.5088 167 531
  766.5127 229 729
  766.5166 105 334
  766.5205 210 668
  766.5244 168 534
  766.5283 274 872
  766.5322 230 732
  766.5361 283 900
  766.54 314 999
  766.5439 252 802
  766.5479 273 869
  766.5518 313 996
  766.5557 231 735
  766.5596 189 601
  766.5635 199 633
  766.5674 137 436
  766.5713 126 401
  766.5752 116 369
  766.5791 94 299
  766.583 104 331
  766.5869 72 229
  766.5908 42 134
  766.5947 21 67
  766.6025 20 64
  766.6064 31 99
  772.5129 20 64
  780.4707 20 64
  780.4904 20 64
  840.5171 20 64
  840.5253 20 64
  840.5375 20 64
  840.5457 31 99
  840.5866 41 130
  840.5907 31 99
  840.5948 20 64
  840.5989 20 64
  840.6111 31 99
  840.6152 20 64
  840.6194 20 64
  841.5196 51 162
  841.5237 31 99
  841.54 20 64
  841.5441 31 99
  841.5482 20 64
  841.5769 20 64
//