ACCESSION: MSBNK-Chubu_Univ-UT001372
RECORD_TITLE: Phosphatidylethanolamine 17:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.47; 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$NAME: Phosphatidylethanolamine 17:1-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C42H74NO8P
CH$EXACT_MASS: 751.51520
CH$SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(CCC=CCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,28-31,40H,3-12,14,16-18,21-22,24,26-27,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,30-28-,31-29-
CH$LINK: INCHIKEY
BTWJFQUCIMQURY-RQZMTRGUSA-N
SP$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$SAMPLE: brain
AC$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 15.50 min (in paper: 15.5 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$FOCUSED_ION: PRECURSOR_M/Z 750.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0uxr-0089400200-cd85ce18c25b557a1125
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.20 1 [fa(20:4)-H-CO2]- 259.2425759951 -163 C19H31-
267.17 1 [fa(17:1)-H]- 267.2324052393 -233 C17H31O2-
303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
446.25 1 [lyso_PE(17:1,-)-H2O]- 446.2671495639 -37 C22H41NO6P-
464.01 1 [lyso_PE(17:1,-)]- 464.2777142502 -576 C22H43NO7P-
732.30 1 [PE(17:1,20:4)-H-H2O]- 732.496815149 -268 C42H71NO7P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
259.20 23.0 191
260.08 10.3 86
267.17 82.9 690
303.09 120.1 999
438.15 10.4 87
446.25 10.2 85
451.11 11.9 99
464.01 20.2 168
499.76 13.0 108
690.72 7.5 62
700.32 6.3 52
732.30 21.3 177
//
