MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Chubu_Univ-UT002601

Phosphatidylethanolamine 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.54; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002601
RECORD_TITLE: Phosphatidylethanolamine 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.54; 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$NAME: Phosphatidylethanolamine 18:0-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C45H80NO8P
CH$EXACT_MASS: 793.56216
CH$SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
CH$IUPAC: InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b13-11-,19-17-,22-21-,28-26-,34-32-
CH$LINK: CAS 202647-87-8
CH$LINK: INCHIKEY DPRXQVIZBLENFV-WZARRQHISA-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$CHROMATOGRAPHY: RETENTION_TIME 29.75 min (in paper: 29.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 792.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0059-0049300100-b1b8cf040ba83db26b6b
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.19 1 [fa(18:0)-H]- 283.2637053677 -259 C18H35O2-
  285.16 1 [fa(22:5)-H-CO2]- 285.2582260593 -343 C21H33-
  329.05 1 [fa(22:5)-H]- 329.2480553035 -601 C22H33O2-
  480.08 1 [lyso_PE(18:0,-)]- 480.3090143786 -476 C23H47NO7P-
  508.11 1 [lyso_PE(-,22:5)-H2O]- 508.2827996281 -339 C27H43NO6P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  283.19 317.1 399
  284.22 48.9 62
  285.16 115.4 145
  286.12 9.8 12
  329.05 793.6 999
  330.09 115.3 145
  461.86 16.7 21
  477.06 14.4 18
  480.08 275.8 347
  481.51 18.1 23
  508.11 7.6 10
  525.84 22.7 29
  564.12 4.7 6
  612.45 11.0 14
  718.22 143.9 181
  742.14 23.6 30
  747.62 4.2 5
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo