MassBank Record: MSBNK-Chubu_Univ-UT002662
ACCESSION: MSBNK-Chubu_Univ-UT002662
RECORD_TITLE: Phosphatidylethanolamine alkyl 20:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 42.13; Exp: 3
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$NAME: Phosphatidylethanolamine alkyl 20:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C45H84NO7P
CH$EXACT_MASS: 781.59854
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,44H,3-13,15,17-19,21,23-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b16-14-,22-20-,28-26-,34-32-
CH$LINK: INCHIKEY
BLFJXWVGBRMOTJ-CDNBUOKMSA-N
SP$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 41.97 min (in paper: 42.1 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$FOCUSED_ION: PRECURSOR_M/Z 780.59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0009600000-72ebe04e2ce46fe4bd41
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.28 1 [fa(20:4)-H-CO2]- 259.2425759951 144 C19H31-
303.13 1 [fa(20:4)-H]- 303.2324052393 -337 C20H31O2-
476.41 1 [lyso_PE(alkyl-20:0,-)-H2O]- 476.3504852628 125 C25H51NO5P-
494.33 1 [lyso_PE(alkyl-20:0,-)]- 494.3610499491 -62 C25H53NO6P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
259.28 10.9 36
303.13 299.5 999
303.99 7.4 25
304.61 4.6 15
333.18 25.5 85
403.06 13.8 46
464.28 39.7 132
476.41 13.2 44
494.33 118.2 394
495.33 48.7 162
616.62 5.7 19
633.26 7.4 25
679.15 14.0 47
705.13 4.7 16
719.47 8.9 30
//