ACCESSION: MSBNK-RIKEN_IMS-LQA00172
RECORD_TITLE: PE(16:0/11,12-EpETE); 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$NAME: PE(16:0/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₉P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H72NO9P/c1-3-5-7-9-11-12-13-14-15-16-19-23-27-31-40(43)47-35-37(36-49-52(45,46)48-34-33-42)50-41(44)32-28-24-20-17-18-22-26-30-39-38(51-39)29-25-21-10-8-6-4-2/h6,8,17,20-22,25-26,37-39H,3-5,7,9-16,18-19,23-24,27-36,42H2,1-2H3,(H,45,46)/b8-6-,20-17-,25-21-,26-22-
CH$LINK: INCHIKEY JVKAADADRITYBM-KUBNLKIOSA-N
CH$LINK: PUBCHEM CID:134742533

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$FOCUSED_ION: PRECURSOR_M/Z 752.4871934
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0152000900-d1edd59b7847c0eb344e
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  135.1194 20 71
  140.0111 31 110
  166.5873 20 71
  167.0976 31 110
  167.0994 31 110
  167.1031 20 71
  167.1049 61 216
  167.1067 20 71
  167.1086 41 145
  167.1122 31 110
  167.114 20 71
  179.0991 20 71
  179.101 20 71
  179.1029 20 71
  179.1048 20 71
  179.1066 51 181
  179.1104 20 71
  196.0401 31 110
  201.1601 20 71
  201.1661 20 71
  208.1052 20 71
  208.1093 20 71
  227.1994 31 110
  255.206 20 71
  255.2082 20 71
  255.2105 31 110
  255.2127 20 71
  255.215 41 145
  255.2172 82 290
  255.2195 51 181
  255.2218 31 110
  255.224 71 252
  255.2263 204 723
  255.2285 153 542
  255.2308 153 542
  255.233 173 613
  255.2353 204 723
  255.2375 224 794
  255.2398 71 252
  255.242 122 432
  255.2443 61 216
  255.2466 61 216
  255.2488 31 110
  255.2533 20 71
  256.2394 20 71
  299.1948 20 71
  299.1996 20 71
  299.2021 31 110
  317.1984 82 290
  317.2009 20 71
  317.2034 61 216
  317.2059 61 216
  317.2084 82 290
  317.2109 61 216
  317.2135 82 290
  317.216 61 216
  317.2185 82 290
  317.221 61 216
  317.2235 82 290
  317.226 41 145
  317.2285 31 110
  317.231 20 71
  434.2637 20 71
  434.2667 20 71
  452.2468 20 71
  452.2558 20 71
  452.2648 41 145
  452.2679 20 71
  452.2738 20 71
  452.2768 31 110
  452.2798 20 71
  452.2828 51 181
  452.2858 41 145
  452.2918 20 71
  678.5396 21 74
  750.1343 20 71
  751.7234 21 74
  752.4122 21 74
  752.4316 20 71
  752.4354 21 74
  752.4432 31 110
  752.447 31 110
  752.4509 92 326
  752.4548 72 255
  752.4587 165 585
  752.4625 134 475
  752.4664 186 659
  752.4703 167 592
  752.4741 145 514
  752.478 134 475
  752.4819 124 439
  752.4857 217 769
  752.4896 186 659
  752.4935 282 999
  752.4974 228 808
  752.5012 240 850
  752.5051 207 733
  752.509 186 659
  752.5128 124 439
  752.5167 124 439
  752.5206 103 365
  752.5245 51 181
  752.5283 93 329
  752.5322 41 145
  752.5399 71 252
  752.5438 20 71
  752.5554 11 39
  753.4847 20 71
//