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MassBank Record: MSBNK-Chubu_Univ-UT002359

Phosphatidylserine 17:0-20:4; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 20.82; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT002359
RECORD_TITLE: Phosphatidylserine 17:0-20:4; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 20.82; 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
COMMENT: PRECURSOR_TYPE [M-H]-/[M-Ser]-

CH$NAME: Phosphatidylserine 17:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C44H78NO9P
CH$EXACT_MASS: 795.54142
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCC(N)C(C)=O)=O
CH$IUPAC: InChI=1S/C44H78NO9P/c1-4-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-44(48)54-41(38-52-55(49,50)53-39-42(45)40(3)46)37-51-43(47)35-33-31-29-27-25-23-19-17-15-13-11-9-7-5-2/h14,16,20-21,24,26,30,32,41-42H,4-13,15,17-19,22-23,25,27-29,31,33-39,45H2,1-3H3,(H,49,50)/b16-14-,21-20-,26-24-,32-30-
CH$LINK: INCHIKEY KHYYODUAXSQFEB-UWXMSWPTSA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.05 min (in paper: 20.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 796.51/709.16
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-066r-0081900000-11a47b66d1da80b9a903
PK$ANNOTATION: m/z num type mass error(ppm) formula
  269.10 1 [fa(17:0)-H]- 269.2480553035 -549 C17H33O2-
  303.22 1 [fa(20:4)-H]- 303.2324052393 -40 C20H31O2-
  405.03 1 [lyso_PS(17:0,-)-H2O]- 405.2406004624 -519 C20H38O6P-
  423.02 1 [lyso_PS(17:0,-)]- 423.2511651487 -545 C20H40O7P-
  439.00 1 [lyso_PS(-,20:4)-H2O]- 439.2249503982 -511 C23H36O6P-
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  269.10 107.7 999
  303.22 15.2 141
  405.03 66.7 619
  419.28 12.7 118
  422.14 7.5 70
  423.02 8.1 75
  439.00 22.9 212
//

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