ACCESSION: MSBNK-RIKEN_IMS-LQA00173
RECORD_TITLE: PE(16:0/12-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$NAME: PE(16:0/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₉P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H72NO9P/c1-3-5-7-9-11-12-13-14-15-16-20-24-28-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-29-25-21-18-17-19-23-27-31-38(43)30-26-22-10-8-6-4-2/h6,8,18-19,21-23,26-27,31,38-39,43H,3-5,7,9-17,20,24-25,28-30,32-37,42H2,1-2H3,(H,46,47)/b8-6-,21-18-,23-19-,26-22-,31-27+
CH$LINK: INCHIKEY YHNUHPQANVBMEN-STUHMGNBSA-N
CH$LINK: PUBCHEM CID:134781270

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$SPLASH: splash10-0udi-0042000900-c9072a3335d9f90e2817
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  179.095 10 93
  179.0988 10 93
  179.1082 10 93
  179.1101 31 289
  196.0437 10 93
  208.1129 15 140
  208.117 10 93
  255.1965 10 93
  255.201 10 93
  255.2033 10 93
  255.2055 10 93
  255.2078 15 140
  255.2146 10 93
  255.2168 10 93
  255.2191 20 187
  255.2213 15 140
  255.2236 10 93
  255.2258 25 233
  255.2281 61 570
  255.2303 41 383
  255.2326 82 766
  255.2348 56 523
  255.2371 46 429
  255.2393 41 383
  255.2416 46 429
  255.2439 20 187
  255.2461 25 233
  255.2484 10 93
  255.2506 10 93
  299.1967 10 93
  299.1991 15 140
  299.204 10 93
  299.2211 10 93
  317.1978 10 93
  317.2003 25 233
  317.2029 36 336
  317.2054 15 140
  317.2079 46 429
  317.2104 36 336
  317.2129 36 336
  317.2155 20 187
  317.218 51 476
  317.2205 25 233
  317.223 25 233
  317.2255 20 187
  317.228 25 233
  452.2581 10 93
  452.2731 15 140
  452.2761 10 93
  452.2821 10 93
  452.2851 10 93
  496.2727 10 93
  670.4548 10 93
  752.442 20 187
  752.4459 20 187
  752.4497 20 187
  752.4536 25 233
  752.4575 36 336
  752.4613 46 429
  752.4652 46 429
  752.4691 46 429
  752.473 25 233
  752.4768 61 570
  752.4807 61 570
  752.4846 92 859
  752.4884 15 140
  752.4923 97 906
  752.4962 41 383
  752.5 107 999
  752.5039 76 710
  752.5078 76 710
  752.5117 76 710
  752.5155 51 476
  752.5194 56 523
  752.5233 41 383
  752.5271 20 187
  752.531 15 140
  752.5349 15 140
  752.5504 10 93
//