MassBank Record: MSBNK-Chubu_Univ-UT001929
ACCESSION: MSBNK-Chubu_Univ-UT001929
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.90; 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$NAME: Phosphatidylethanolamine alkyl 18:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C43H80NO7P
CH$EXACT_MASS: 753.56724
CH$SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCCCCCC
CH$IUPAC: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-
CH$LINK: INCHIKEY
DTYWTGFWGGLGBS-NZPWPDRSSA-N
SP$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 32.67 min (in paper: 32.9 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$FOCUSED_ION: PRECURSOR_M/Z 752.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0uxr-0019500000-8c5cc56c36a0312307fc
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.23 1 [fa(20:4)-H-CO2]- 259.2425759951 -48 C19H31-
303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
448.15 1 [lyso_PE(alkyl-18:0,-)-H2O]- 448.3191851344 -376 C23H47NO5P-
466.09 1 [lyso_PE(alkyl-18:0,-)]- 466.3297498207 -513 C23H49NO6P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
259.23 78.3 146
303.09 537.1 999
304.06 50.5 94
330.92 9.1 17
448.15 24.4 45
466.09 291.0 541
467.14 38.2 71
472.11 7.0 13
532.05 12.6 23
669.34 11.5 21
671.31 22.2 41
691.80 16.0 30
//