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MassBank Record: MSBNK-Chubu_Univ-UT001440

Phosphatidylethanolamine alkenyl 20:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.44; Exp: 1

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Chubu_Univ-UT001440
RECORD_TITLE: Phosphatidylethanolamine alkenyl 20:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.44; 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$NAME: Phosphatidylethanolamine alkenyl 20:1-22:6
CH$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$CHROMATOGRAPHY: RETENTION_TIME 26.34 min (in paper: 26.4 min)
AC$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$SPLASH: splash10-004l-0049700400-32c88bf566be388b091a
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.24 1 [fa(22:6)-H-CO2]- 283.2425759951 -8 C21H31-
  327.08 1 [fa(22:6)-H]- 327.2324052393 -465 C22H31O2-
  472.16 1 [lyso_PE(alkenyl-20:1,-)-H2O]- 472.3191851344 -336 C25H47NO5P-
  490.18 1 [lyso_PE(alkenyl-20:1,-)]- 490.3297498207 -304 C25H49NO6P-
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  255.03 13.7 25
  256.19 21.2 38
  281.07 9.2 16
  282.61 62.6 112
  283.24 220.1 394
  284.19 46.5 83
  309.09 35.0 63
  327.08 558.5 999
  328.19 89.4 160
  428.99 8.7 16
  430.78 10.3 18
  472.16 22.4 40
  490.18 450.8 806
  491.24 68.3 122
  509.40 10.9 19
  699.07 26.8 48
  712.95 39.9 71
  714.28 25.1 45
  716.14 22.3 40
  717.50 72.4 130
  718.28 80.9 145
  736.67 5.8 10
  738.99 5.3 9
  742.16 57.7 103
  743.26 18.2 33
  784.22 11.6 21
  785.37 5.3 9
//

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