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MassBank Record: MSBNK-Chubu_Univ-UT002832

Phosphatidylethanolamine 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.03; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002832
RECORD_TITLE: Phosphatidylethanolamine 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.03; Exp: 3
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylethanolamine 16:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C43H78NO8P
CH$EXACT_MASS: 767.54650
CH$SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC
CH$IUPAC: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,30,32,41H,3-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b18-17-,21-20-,26-24-,32-30-
CH$LINK: INCHIKEY WRJMLLZQXDAGES-ASOJYNRJSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 24.07 min (in paper: 24 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 766.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0039100000-c3fcb9762dcaafebfa89
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.19 1 [fa(16:0)-H]- 255.2324052393 -165 C16H31O2-
  281.16 1 [fa(18:1)-H]- 281.2480553035 -312 C18H33O2-
  287.17 1 [fa(22:4)-H-CO2]- 287.2738761235 -361 C21H35-
  305.16 1 [fa(20:3)-H]- 305.2480553035 -287 C20H33O2-
  331.10 1 [fa(22:4)-H]- 331.2637053677 -493 C22H35O2-
  434.14 2 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -292 C21H41NO6P-
  434.14 2 [lyso_PE(18:1,-)-CO2]- 434.3035350702 -376 C22H45NO5P-
  452.02 1 [lyso_PE(16:0,-)]- 452.2777142502 -569 C21H43NO7P-
  478.14 1 [lyso_PE(18:1,-)]- 478.2933643144 -320 C23H45NO7P-
  528.08 1 [lyso_PE(-,22:4)]- 528.3090143786 -432 C27H47NO7P-
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  231.26 12.7 1
  233.13 95.8 9
  255.19 3325.6 318
  256.18 158.2 15
  257.12 6.1 1
  281.16 118.0 11
  282.09 21.2 2
  287.17 397.7 38
  288.04 126.6 12
  303.06 18.1 2
  305.16 280.3 27
  306.08 23.9 2
  313.15 70.4 7
  314.14 6.7 1
  331.10 10442.7 999
  332.10 1070.4 102
  391.16 20.1 2
  434.14 66.4 6
  452.02 1539.1 147
  452.93 131.6 13
  453.56 59.9 6
  465.22 6.1 1
  467.14 12.4 1
  478.14 57.2 5
  501.82 10.6 1
  509.83 77.4 7
  511.01 16.2 2
  527.42 22.2 2
  528.08 107.2 10
//

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