ACCESSION: MSBNK-RIKEN_IMS-LQA00195
RECORD_TITLE: PE(16:1/12-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$NAME: PE(16:1/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₀NO₉P
CH$EXACT_MASS: 751.478817
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H70NO9P/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/h6,8,12-13,18-19,21-23,26-27,31,38-39,43H,3-5,7,9-11,14-17,20,24-25,28-30,32-37,42H2,1-2H3,(H,46,47)/b8-6-,13-12-,21-18-,23-19-,26-22-,31-27+
CH$LINK: INCHIKEY FWCORHHJCNLAJP-ZABUDTNASA-N
CH$LINK: PUBCHEM CID:134731085

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$FOCUSED_ION: PRECURSOR_M/Z 750.4715433
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0153000900-822f40501ee43f058e2e
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  78.95907 5 68
  135.1162 5 68
  135.1178 5 68
  140.0128 8 108
  140.0145 5 68
  140.0162 5 68
  179.0992 5 68
  179.101 8 108
  179.1048 13 176
  179.1067 10 135
  179.1086 8 108
  179.1105 13 176
  179.1124 8 108
  179.1142 5 68
  196.0322 5 68
  196.0362 5 68
  208.1052 8 108
  208.1093 5 68
  208.1134 13 176
  214.2481 5 68
  253.1993 13 176
  253.2038 18 243
  253.2061 31 418
  253.2083 31 418
  253.2106 48 648
  253.2128 48 648
  253.215 51 688
  253.2173 43 580
  253.2195 51 688
  253.2218 43 580
  253.224 31 418
  253.2263 18 243
  253.2285 28 378
  253.2308 10 135
  253.233 5 68
  253.2352 10 135
  255.2082 8 108
  255.2105 5 68
  255.2127 5 68
  255.2172 8 108
  255.233 5 68
  299.1898 5 68
  299.1972 8 108
  299.1996 8 108
  299.202 5 68
  299.2045 8 108
  299.2142 8 108
  317.1933 13 176
  317.1958 18 243
  317.1983 13 176
  317.2008 13 176
  317.2034 25 338
  317.2059 23 310
  317.2084 38 513
  317.2109 48 648
  317.2134 33 446
  317.2159 36 486
  317.2184 25 338
  317.2209 10 135
  317.2234 36 486
  317.226 20 270
  317.2285 15 202
  317.236 8 108
  317.2385 5 68
  432.243 5 68
  450.2385 5 68
  450.2445 5 68
  450.2475 5 68
  450.2535 5 68
  450.2565 8 108
  450.2595 13 176
  450.2654 15 202
  450.2714 13 176
  450.2744 5 68
  450.2804 10 135
  600.8671 5 68
  748.145 5 68
  750.4082 8 108
  750.416 10 135
  750.4236 8 108
  750.4276 5 68
  750.4314 8 108
  750.4352 8 108
  750.4391 20 270
  750.443 10 135
  750.4468 38 513
  750.4507 20 270
  750.4546 25 338
  750.4584 54 729
  750.4623 43 580
  750.4662 59 796
  750.47 38 513
  750.4739 43 580
  750.4778 74 999
  750.4816 59 796
  750.4855 64 864
  750.4894 56 756
  750.4932 61 824
  750.4971 61 824
  750.501 48 648
  750.5048 31 418
  750.5087 31 418
  750.5126 25 338
  750.5164 10 135
  750.5203 15 202
  750.528 10 135
  750.5358 5 68
  750.5396 5 68
  750.5435 5 68
  751.4599 5 68
//