ACCESSION: MSBNK-Chubu_Univ-UT001107
RECORD_TITLE: Phosphatidylethanolamine 16:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.35; 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$NAME: Phosphatidylethanolamine 16:0-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C41H72NO8P
CH$EXACT_MASS: 737.49955
CH$SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,39H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,30-28-
CH$LINK: INCHIKEY
QLFZCNOCZYRVAU-JPOVHVJASA-N
SP$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 15.14 min (in paper: 15.4 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$FOCUSED_ION: PRECURSOR_M/Z 736.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0zfr-0069300000-96a196b0d5eee760cef2
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.05 1 [fa(16:0)-H]- 255.2324052393 -714 C16H31O2-
257.11 1 [fa(20:5)-H-CO2]- 257.2269259309 -454 C19H29-
301.03 1 [fa(20:5)-H]- 301.2167551751 -619 C20H29O2-
434.25 1 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -38 C21H41NO6P-
452.04 1 [lyso_PE(16:0,-)]- 452.2777142502 -525 C21H43NO7P-
479.96 1 [lyso_PE(-,20:5)-H2O]- 480.2514994997 -606 C25H39NO6P-
498.01 1 [lyso_PE(-,20:5)]- 498.262064186 -505 C25H41NO7P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
214.21 8.3 2
222.96 10.0 2
224.27 14.7 3
230.95 11.3 2
237.00 7.2 1
253.12 9.6 2
255.05 2624.1 518
256.27 85.3 17
257.11 1000.5 197
258.13 33.7 7
265.05 5.6 1
283.16 23.7 5
299.10 11.9 2
301.03 5064.0 999
302.08 286.0 56
434.25 139.6 28
434.98 22.1 4
450.27 13.5 3
452.04 1765.0 348
453.12 88.7 17
479.96 102.5 20
480.75 15.3 3
498.01 137.3 27
//
