ACCESSION: MSBNK-RIKEN_IMS-LQA00223
RECORD_TITLE: PE(16:1e/5-HETE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PE(16:1e/5-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₄NO₈P
CH$EXACT_MASS: 740.018
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-30-32-39(43)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,28-29,31,35,39-40,43H,3-11,13,15-17,19,21-23,25,27,30,32-34,36-38,42H2,1-2H3,(H,45,46)/b14-12-,20-18-,26-24-,31-28+,35-29-
CH$LINK: INCHIKEY UJUOJVKUPIFXHE-HTYFZYRCSA-N
CH$LINK: PUBCHEM CID:134770531

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$FOCUSED_ION: PRECURSOR_M/Z 738.5079288
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0136400900-6d969e34906db3b7f966
PK$NUM_PEAK: 374
PK$PEAK: m/z int. rel.int.
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  78.96137 31 24
  78.96262 61 47
  78.96388 41 31
  109.0685 21 16
  114.6644 21 16
  114.7218 21 16
  115.0273 11 8
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  115.0348 169 130
  115.0363 190 146
  115.0379 179 137
  115.0394 349 268
  115.0409 328 252
  115.0424 296 227
  115.0439 265 203
  115.0454 117 90
  115.0469 53 41
  115.0485 43 33
  115.05 32 25
  115.0515 32 25
  115.0545 11 8
  115.056 11 8
  115.0575 21 16
  115.0591 11 8
  129.0579 31 24
  133.0979 20 15
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  140.0091 20 15
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  140.0175 20 15
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//