ACCESSION: MSBNK-Chubu_Univ-UT001164
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.78; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

CH$NAME: Phosphatidylethanolamine alkenyl 16:0-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₇₆NO₇P
CH$EXACT_MASS: 749.53594
CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
CH$IUPAC: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,24,26,30,32,35,38,42H,3-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,26-24-,32-30-,38-35+
CH$LINK: CAS 139367-65-0
CH$LINK: INCHIKEY IRRKKHCAJLHSJE-NBLHLOSHSA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: liver

AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.59 min (in paper: 22.8 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)

MS$FOCUSED_ION: PRECURSOR_M/Z 748.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004r-0019400000-f25bd33724f9e1f4dace
PK$ANNOTATION: m/z num type mass error(ppm) formula
  239.45 1 [fa(alkenyl-16:0)-H]- 239.2374906172 888 C16H31O-
  285.07 1 [fa(22:5)-H-CO2]- 285.2582260593 -659 C21H33-
  329.13 1 [fa(22:5)-H]- 329.2480553035 -358 C22H33O2-
  418.19 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -196 C21H41NO5P-
  436.08 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -464 C21H43NO6P-
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  228.71 9.6 2
  231.20 21.9 5
  239.45 6.2 1
  243.22 13.5 3
  251.03 41.1 9
  252.30 15.8 4
  254.86 13.5 3
  258.82 33.8 8
  281.12 17.5 4
  282.89 25.6 6
  285.07 685.7 152
  285.99 40.1 9
  292.89 24.5 5
  303.23 54.4 12
  307.24 5.6 1
  312.20 10.1 2
  327.16 57.8 13
  329.13 4493.3 999
  330.20 614.5 137
  375.13 27.1 6
  377.12 7.3 2
  401.27 11.9 3
  418.19 172.2 38
  419.11 18.7 4
  434.47 13.1 3
  436.08 1797.3 400
  437.14 293.8 65
  438.02 55.3 12
  439.18 29.9 7
  444.59 6.2 1
  462.22 41.6 9
  708.86 6.8 2
  712.42 21.5 5
//