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MassBank Record: MSBNK-Chubu_Univ-UT002852

Phosphatidylethanolamine 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.82; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002852
RECORD_TITLE: Phosphatidylethanolamine 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.82; 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$NAME: Phosphatidylethanolamine 18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C41H78NO8P
CH$EXACT_MASS: 743.54650
CH$SMILES: C(OC(CCC=CCCCCCCCCCCCCC)=O)(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,39H,3-26,31-38,42H2,1-2H3,(H,45,46)/b29-27-,30-28-
CH$LINK: INCHIKEY BQGWAMJRMWMSMT-ZUELCTOOSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 25.78 min (in paper: 25.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 742.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0090100000-8c609a3d2b2715ec63f0
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.12 1 [fa(18:1)-H]- 281.2480553035 -454 C18H33O2-
  460.13 2 [lyso_PE(-,18:1)-H2O]- 460.2827996281 -331 C23H43NO6P-
  460.13 2 [lyso_PE(18:1,-)-H2O]- 460.2827996281 -331 C23H43NO6P-
  478.01 2 [lyso_PE(-,18:1)]- 478.2933643144 -591 C23H45NO7P-
  478.01 2 [lyso_PE(18:1,-)]- 478.2933643144 -591 C23H45NO7P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  213.47 22.4 1
  253.25 27.6 1
  281.12 69600.6 999
  282.08 2015.7 29
  309.19 147.8 2
  417.13 58.0 1
  417.91 33.9 1
  460.13 886.7 13
  478.01 7724.0 111
  479.06 483.4 7
  505.98 45.2 1
//

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