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MassBank Record: MSBNK-Chubu_Univ-UT002195

Phosphatidylethanolamine lyso 16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.66; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT002195
RECORD_TITLE: Phosphatidylethanolamine lyso 16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.66; 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$NAME: Phosphatidylethanolamine lyso 16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Monoacylglycerophosphoethanolamines
CH$FORMULA: C21H44NO7P
CH$EXACT_MASS: 453.28554
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)
CH$LINK: CAS 10187-40-3
CH$LINK: INCHIKEY CKPBBEOJHAPPBT-UHFFFAOYSA-N
CH$LINK: LIPIDBANK PGP3084
CH$LINK: PUBCHEM CID:45479260
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$CHROMATOGRAPHY: RETENTION_TIME 2.62 min (in paper: 2.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 452.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0090000000-7a18ad2ca40b720a0b15
PK$ANNOTATION: m/z num type mass error(ppm) formula
  195.87 1 [lyso_PE(lyso,-)-H2O]- 196.0374839788 -853 C5H11NO5P-
  213.90 1 [lyso_PE(lyso,-)]- 214.0480486651 -691 C5H13NO6P-
  255.01 1 [fa(16:0)-H]- 255.2324052393 -870 C16H31O2-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  139.92 11.3 1
  152.99 33.2 3
  195.87 257.9 21
  213.90 155.4 12
  221.68 7.7 1
  245.90 8.8 1
  255.01 12451.1 999
  255.67 14.2 1
  279.17 9.7 1
  390.91 27.0 2
  409.18 4.9 1
  409.99 14.8 1
//

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