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MassBank Record: UT001124

Phosphatidylethanolamine 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.82; Exp: 1

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

ACCESSION: UT001124
RECORD_TITLE: Phosphatidylethanolamine 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.82; 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$NAME: Phosphatidylethanolamine 18:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C41H78NO8P
CH$EXACT_MASS: 743.54650
CH$SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O
CH$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/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28-
CH$LINK: INCHIKEY CJVLBVKIFVTUPS-JSCMVKKRSA-N
SP$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: liver

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$CHROMATOGRAPHY: RETENTION_TIME 28.65 min (in paper: 28.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 742.83
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0059-0090100000-a213821c181b9d8694ba
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.10 1 [fa(18:2)-H]- 279.2324052393 -473 C18H31O2-
  283.14 1 [fa(18:0)-H]- 283.2637053677 -436 C18H35O2-
  458.00 1 [lyso_PE(-,18:2)-H2O]- 458.2671495639 -582 C23H41NO6P-
  462.16 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -298 C23H45NO6P-
  476.05 1 [lyso_PE(-,18:2)]- 476.2777142502 -477 C23H43NO7P-
  480.11 1 [lyso_PE(18:0,-)]- 480.3090143786 -413 C23H47NO7P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  261.07 769.7 6
  265.16 229.4 2
  279.10 124326.3 999
  280.20 17039.4 137
  283.14 47680.6 383
  284.08 7008.1 56
  307.28 134.0 1
  414.92 64.8 1
  458.00 594.1 5
  458.88 250.0 2
  462.16 1638.6 13
  463.17 364.5 3
  476.05 2132.1 17
  477.01 487.8 4
  480.11 15815.2 127
  481.18 3864.1 31
  640.76 55.6 1
//

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