ACCESSION: MSBNK-Chubu_Univ-UT002180
RECORD_TITLE: Phosphatidylethanolamine alkenyl 20:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.44; 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$NAME: Phosphatidylethanolamine alkenyl 20:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C47H80NO7P
CH$EXACT_MASS: 801.56724
CH$SMILES: O(CCN)P(O)(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COC=CCC=CCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C47H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,33-36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-32,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,35-33-,36-34-,42-39+
CH$LINK: INCHIKEY
GKRHXMAWUOFXDX-NRAOZCPZSA-N
SP$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 26.49 min (in paper: 26.4 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$FOCUSED_ION: PRECURSOR_M/Z 800.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004l-0059700300-e79704601bc6f8cd6b32
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.16 1 [fa(22:6)-H-CO2]- 283.2425759951 -291 C21H31-
327.16 1 [fa(22:6)-H]- 327.2324052393 -220 C22H31O2-
472.24 1 [lyso_PE(alkenyl-20:1,-)-H2O]- 472.3191851344 -167 C25H47NO5P-
490.32 1 [lyso_PE(alkenyl-20:1,-)]- 490.3297498207 -19 C25H49NO6P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
229.25 19.8 42
255.22 10.1 21
281.24 23.9 51
283.16 223.3 473
284.14 39.6 84
309.07 7.7 16
327.16 471.3 999
328.09 75.2 159
472.24 53.0 112
490.32 379.7 805
491.08 52.4 111
700.14 13.4 28
713.09 19.2 41
716.99 13.0 28
718.04 95.4 202
719.41 6.6 14
741.85 10.3 22
742.46 6.7 14
743.30 46.7 99
//
