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MassBank Record: MSBNK-Chubu_Univ-UT002908

Phosphatidylethanolamine alkenyl 20:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.44; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002908
RECORD_TITLE: Phosphatidylethanolamine alkenyl 20:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.44; 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$NAME: Phosphatidylethanolamine alkenyl 20:1-22:6
CH$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$CHROMATOGRAPHY: RETENTION_TIME 26.48 min (in paper: 26.4 min)
AC$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$SPLASH: splash10-002f-0047900400-7eef7a61ee18a4c242ea
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.08 1 [fa(22:6)-H-CO2]- 283.2425759951 -573 C21H31-
  327.13 1 [fa(22:6)-H]- 327.2324052393 -312 C22H31O2-
  472.39 1 [lyso_PE(alkenyl-20:1,-)-H2O]- 472.3191851344 150 C25H47NO5P-
  490.13 1 [lyso_PE(alkenyl-20:1,-)]- 490.3297498207 -406 C25H49NO6P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  249.35 6.9 10
  281.40 16.1 24
  283.08 379.9 556
  284.15 24.5 36
  306.32 8.3 12
  308.69 4.9 7
  311.29 17.5 26
  327.13 498.7 730
  328.04 187.0 274
  338.62 15.6 23
  387.10 26.2 38
  431.27 11.4 17
  472.39 39.6 58
  473.24 5.0 7
  490.13 682.1 999
  491.18 123.7 181
  713.01 20.4 30
  713.92 15.2 22
  716.14 24.8 36
  717.33 68.4 100
  718.23 196.9 288
  719.36 12.8 19
  742.16 50.5 74
  768.73 6.6 10
//

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