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MassBank Record: MSBNK-Chubu_Univ-UT002650

Phosphatidylethanolamine alkenyl 18:1-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.35; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002650
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.35; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C45H80NO7P
CH$EXACT_MASS: 777.56724
CH$SMILES: O(C(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)C(=O)CCC=CCC=CCC=CCC=CCCCCCCCC
CH$IUPAC: InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,33-31-,34-32-,40-37+
CH$LINK: INCHIKEY LLGDMLIODPBDGJ-IVEVXDSTSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 26.27 min (in paper: 26.4 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 776.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0009200100-36abf262d0a9e69f4cb9
PK$ANNOTATION: m/z num type mass error(ppm) formula
  287.09 1 [fa(22:4)-H-CO2]- 287.2738761235 -639 C21H35-
  331.20 1 [fa(22:4)-H]- 331.2637053677 -191 C22H35O2-
  444.33 1 [lyso_PE(alkenyl-18:1,-)-H2O]- 444.287885006 95 C23H43NO5P-
  462.27 1 [lyso_PE(alkenyl-18:1,-)]- 462.2984496923 -61 C23H45NO6P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  254.93 6.3 8
  281.11 17.0 23
  283.19 18.2 24
  287.09 28.2 37
  329.35 18.7 25
  331.20 752.0 999
  332.20 156.3 208
  444.33 38.9 52
  445.41 28.2 37
  460.17 10.8 14
  462.27 149.3 198
  463.26 62.4 83
  465.14 11.9 16
  563.73 9.6 13
  702.34 29.3 39
  714.43 6.2 8
  716.37 52.5 70
  717.29 14.1 19
  718.22 32.1 43
  719.69 19.8 26
//

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