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MassBank Record: UT001862

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

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

ACCESSION: UT001862
RECORD_TITLE: Phosphatidylethanolamine 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.82; 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$NAME: Phosphatidylethanolamine 18:0-18:2
CH$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$CHROMATOGRAPHY: RETENTION_TIME 28.59 min (in paper: 28.8 min)
AC$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$SPLASH: splash10-0059-0090100000-0cae773bcc5a37ab89c7
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.02 1 [fa(18:2)-H]- 279.2324052393 -760 C18H31O2-
  283.05 1 [fa(18:0)-H]- 283.2637053677 -753 C18H35O2-
  458.08 1 [lyso_PE(-,18:2)-H2O]- 458.2671495639 -407 C23H41NO6P-
  462.21 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -190 C23H45NO6P-
  476.14 1 [lyso_PE(-,18:2)]- 476.2777142502 -288 C23H43NO7P-
  480.12 1 [lyso_PE(18:0,-)]- 480.3090143786 -393 C23H47NO7P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  255.08 39.9 1
  261.10 340.6 3
  265.32 161.3 2
  279.02 102453.0 999
  280.09 12456.3 121
  280.96 94.7 1
  283.05 33505.7 327
  284.12 5706.8 56
  307.03 96.8 1
  392.65 57.5 1
  406.01 37.5 1
  414.92 37.5 1
  437.26 127.6 1
  458.08 1200.4 12
  458.76 33.3 1
  462.21 1624.3 16
  463.06 267.1 3
  475.33 32.4 1
  476.14 1560.4 15
  476.76 24.0 1
  480.12 14120.7 138
  481.18 1896.4 18
//

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