ACCESSION: MSBNK-RIKEN_IMS-LQA00177
RECORD_TITLE: PE(16:0/15-HETE); 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$NAME: PE(16:0/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₄NO₉P
CH$EXACT_MASS: 755.510117
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C41H74NO9P/c1-3-5-7-8-9-10-11-12-15-18-21-24-28-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-29-25-22-19-16-13-14-17-20-23-27-31-38(43)30-26-6-4-2/h13-14,19-20,22-23,27,31,38-39,43H,3-12,15-18,21,24-26,28-30,32-37,42H2,1-2H3,(H,46,47)/b14-13-,22-19-,23-20-,31-27+
CH$LINK: INCHIKEY OQLLIWDFIRYPSY-KDOMNELOSA-N
CH$LINK: PUBCHEM CID:134756071

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$FOCUSED_ION: PRECURSOR_M/Z 754.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0044000900-51bcd10ddd3d634a9e99
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  140.0031 24 250
  140.0164 12 125
  175.1494 36 375
  203.1776 12 125
  203.1816 12 125
  219.1368 12 125
  219.1409 12 125
  219.143 12 125
  255.2167 12 125
  255.2189 12 125
  255.2212 12 125
  255.2234 48 500
  255.2257 36 375
  255.2279 68 708
  255.2301 65 676
  255.2324 48 500
  255.2346 24 250
  255.2391 12 125
  255.2413 36 375
  255.2481 12 125
  257.2215 12 125
  257.2238 12 125
  257.2282 12 125
  257.2305 12 125
  257.2417 12 125
  277.2055 12 125
  277.2218 12 125
  279.2337 12 125
  279.2384 12 125
  281.2411 12 125
  281.2459 12 125
  301.1752 12 125
  301.1995 24 250
  301.2044 12 125
  301.2068 12 125
  301.2093 12 125
  301.2117 24 250
  301.2141 24 250
  301.2166 24 250
  301.219 12 125
  301.2239 36 375
  301.2263 12 125
  301.2287 12 125
  319.2055 12 125
  319.2155 12 125
  319.218 12 125
  319.2205 36 375
  319.223 60 624
  319.2255 36 375
  319.228 60 624
  319.2306 36 375
  319.2331 24 250
  319.2356 12 125
  319.2381 12 125
  319.2406 12 125
  319.2431 24 250
  335.2232 12 125
  335.2283 12 125
  452.254 12 125
  452.2689 12 125
  452.2749 24 250
  452.2808 12 125
  516.2615 12 125
  516.2902 12 125
  754.4315 12 125
  754.443 24 250
  754.4584 12 125
  754.4661 36 375
  754.47 36 375
  754.4738 24 250
  754.4777 67 697
  754.4815 48 500
  754.4854 75 780
  754.4892 48 500
  754.493 80 832
  754.4969 68 708
  754.5008 91 947
  754.5046 64 666
  754.5085 60 624
  754.5123 96 999
  754.5162 60 624
  754.52 36 375
  754.5239 60 624
  754.5278 65 676
  754.5316 24 250
  754.5355 24 250
  754.5393 12 125
  754.5432 24 250
  754.5508 12 125
//