ACCESSION: MSBNK-Chubu_Univ-UT001903
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 18.14; Exp: 2
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$NAME: Phosphatidylethanolamine alkenyl 16:0-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C41H72NO7P
CH$EXACT_MASS: 721.50464
CH$SMILES: C(=COCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,22,24,28,30,33,36,40H,3-6,8,10-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b9-7-,15-13-,20-19-,24-22-,30-28-,36-33+
CH$LINK: INCHIKEY
RPMVRPOBBVLOLS-HAQSCEBBSA-N
SP$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 17.98 min (in paper: 18.1 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$FOCUSED_ION: PRECURSOR_M/Z 720.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udr-0039600000-efc8b7dfa311aa9da205
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.07 1 [fa(20:5)-H-CO2]- 257.2269259309 -609 C19H29-
301.16 1 [fa(20:5)-H]- 301.2167551751 -187 C20H29O2-
418.08 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -459 C21H41NO5P-
436.11 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -395 C21H43NO6P-
480.03 1 [lyso_PE(-,20:5)-H2O]- 480.2514994997 -460 C25H39NO6P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
202.93 5.8 8
205.08 13.6 18
240.17 13.1 18
255.60 9.8 13
257.07 213.4 287
258.40 33.3 45
283.42 17.5 24
301.16 743.1 999
302.07 48.1 65
303.57 74.7 100
304.28 7.7 10
374.89 15.0 20
415.91 9.0 12
418.08 71.1 96
419.23 15.0 20
436.11 500.4 673
437.07 47.4 64
480.03 7.5 10
486.96 14.1 19
598.50 10.8 15
618.02 3.6 5
//
