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MassBank Record: UT002114

Phosphatidylethanolamine 18:0-16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.52; Exp: 2

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

ACCESSION: UT002114
RECORD_TITLE: Phosphatidylethanolamine 18:0-16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.52; 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$NAME: Phosphatidylethanolamine 18:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C39H78NO8P
CH$EXACT_MASS: 719.54650
CH$SMILES: C(CCCCCCCCCCCCC)CCCC(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(OCCN)(O)=O)=O
CH$IUPAC: InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)
CH$LINK: CAS 45321-50-4
CH$LINK: INCHIKEY JRTZGTYHEHCHTM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6426734
SP$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$CHROMATOGRAPHY: RETENTION_TIME 37.45 min (in paper: 37.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 718.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a59-0090000000-97f1a256f1033f754459
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.07 1 [fa(16:0)-H]- 255.2324052393 -635 C16H31O2-
  283.16 1 [fa(18:0)-H]- 283.2637053677 -365 C18H35O2-
  434.32 1 [lyso_PE(-,16:0)-H2O]- 434.2671495639 122 C21H41NO6P-
  452.04 1 [lyso_PE(-,16:0)]- 452.2777142502 -525 C21H43NO7P-
  480.07 1 [lyso_PE(18:0,-)]- 480.3090143786 -497 C23H47NO7P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  255.07 564.8 999
  256.09 109.8 194
  281.19 11.6 21
  281.81 14.4 25
  283.16 341.6 604
  284.06 22.0 39
  297.37 22.4 40
  393.09 3.6 6
  423.53 4.2 7
  434.32 14.5 26
  452.04 5.9 10
  461.79 10.4 18
  480.07 68.4 121
  481.31 12.8 23
  549.89 6.0 11
  554.68 6.5 11
  625.78 12.8 23
  635.52 70.3 124
  687.96 26.7 47
  701.20 8.2 15
//

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