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MassBank Record: MSBNK-Chubu_Univ-UT001356

Phosphatidylethanolamine 16:0-16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.43; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001356
RECORD_TITLE: Phosphatidylethanolamine 16:0-16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.43; 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$NAME: Phosphatidylethanolamine 16:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C37H74NO8P
CH$EXACT_MASS: 691.51520
CH$SMILES: C(CCCC(=O)OCC(COP(OCCN)(O)=O)OC(CCCCCCCCCCCCCCC)=O)CCCCCCCCCCC
CH$IUPAC: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)
CH$LINK: CAS 5681-36-7
CH$LINK: INCHIKEY SLKDGVPOSSLUAI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:65109
SP$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$CHROMATOGRAPHY: RETENTION_TIME 28.22 min (in paper: 28.4 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 690.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0090100000-b3b402ae7ce5d05815d7
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.13 1 [fa(16:0)-H]- 255.2324052393 -400 C16H31O2-
  433.97 2 [lyso_PE(-,16:0)-H2O]- 434.2671495639 -683 C21H41NO6P-
  433.97 2 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -683 C21H41NO6P-
  452.16 2 [lyso_PE(-,16:0)]- 452.2777142502 -259 C21H43NO7P-
  452.16 2 [lyso_PE(16:0,-)]- 452.2777142502 -259 C21H43NO7P-
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  255.13 1030.5 999
  256.21 115.4 112
  433.97 12.7 12
  452.16 116.0 112
  453.42 17.3 17
  652.40 4.7 5
//

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