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MassBank Record: MSBNK-Chubu_Univ-UT002915

Phosphatidylethanolamine alkyl 18:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 41.66; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002915
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 41.66; 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$NAME: Phosphatidylethanolamine alkyl 18:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C41H82NO7P
CH$EXACT_MASS: 731.58289
CH$SMILES: C(CCCCCCCCCCCOCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)CCCCCC
CH$IUPAC: InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,40H,3-27,29,31-39,42H2,1-2H3,(H,44,45)/b30-28-
CH$LINK: INCHIKEY LULOMARGYGRZLR-HYOGKJQXSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 41.94 min (in paper: 41.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 730.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0090200000-fe216f8dfcab374cea27
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.10 1 [fa(18:1)-H]- 281.2480553035 -525 C18H33O2-
  448.10 1 [lyso_PE(alkyl-18:0,-)-H2O]- 448.3191851344 -488 C23H47NO5P-
  466.12 1 [lyso_PE(alkyl-18:0,-)]- 466.3297498207 -449 C23H49NO6P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  261.05 13.3 3
  281.10 4513.6 999
  282.22 566.2 125
  283.20 7.7 2
  309.26 51.1 11
  310.36 11.0 2
  311.24 7.8 2
  405.11 17.6 4
  438.19 30.0 7
  439.38 16.1 4
  448.10 143.0 32
  449.23 28.9 6
  466.12 1027.0 227
  467.13 147.5 33
  649.22 7.7 2
  710.79 4.3 1
//

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