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MassBank Record: MSBNK-Chubu_Univ-UT001448

Phosphatidylethanolamine alkyl 18:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 51.78; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001448
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 51.78; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylethanolamine alkyl 18:0-20:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C43H88NO7P
CH$EXACT_MASS: 761.62984
CH$SMILES: C(CCCCCCCCCC(=O)OC(COP(O)(=O)OCCN)COCCCCCCCCCCCCCCCCCC)CCCCCCCCC
CH$IUPAC: InChI=1S/C43H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h42H,3-41,44H2,1-2H3,(H,46,47)
CH$LINK: CAS 134490-51-0 197378-72-6
CH$LINK: INCHIKEY CBAHOKDELPGZAO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9547053
SP$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$CHROMATOGRAPHY: RETENTION_TIME 51.87 min (in paper: 51.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 760.62
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-03di-0009200000-4765add55da653e58f4d
PK$ANNOTATION: m/z num type mass error(ppm) formula
  311.21 1 [fa(20:0)-H]- 311.2950054961 -272 C20H39O2-
  339.15 1 [fa(22:0)-H]- 339.3263056245 -519 C22H43O2-
  438.52 1 [lyso_PE(alkyl-16:0,-)]- 438.2984496923 505 C21H45NO6P-
  448.13 1 [lyso_PE(alkyl-18:0,-)-H2O]- 448.3191851344 -421 C23H47NO5P-
  466.24 1 [lyso_PE(alkyl-18:0,-)]- 466.3297498207 -191 C23H49NO6P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  311.21 272.1 999
  312.28 60.3 221
  339.15 120.0 441
  372.56 3.7 14
  438.52 14.9 55
  448.13 7.0 26
  466.24 73.1 268
  467.35 6.4 23
  673.79 5.9 22
  700.47 36.7 135
  724.42 9.3 34
  740.34 3.6 13
//

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