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MassBank Record: MSBNK-Chubu_Univ-UT002247

Phosphatidylserine 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.87; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT002247
RECORD_TITLE: Phosphatidylserine 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.87; Exp: 2
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$NAME: Phosphatidylserine 20:4-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C48H74NO10P
CH$EXACT_MASS: 855.50503
CH$SMILES: C(COP(OCC(COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)(N)C(O)=O
CH$IUPAC: InChI=1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,44-45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34-
CH$LINK: INCHIKEY ZGLJCKUIELGDPR-YARNEYDXSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 9.72 min (in paper: 9.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 854.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-014i-0000100900-028d07a4a873e5fbe321
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.16 1 [fa(20:4)-H-CO2]- 259.2425759951 -318 C19H31-
  283.12 1 [fa(22:6)-H-CO2]- 283.2425759951 -432 C21H31-
  439.16 1 [lyso_PS(20:4,-)-H2O]- 439.2249503982 -147 C23H36O6P-
  481.12 1 [lyso_PS(-,22:6)]- 481.2355150845 -239 C25H38O7P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  259.16 10.3 17
  283.12 30.6 50
  439.16 75.7 125
  440.18 21.3 35
  462.12 14.3 24
  462.90 24.0 40
  481.12 8.0 13
  482.11 3.5 6
  550.97 16.5 27
  677.59 13.1 22
  723.83 7.7 13
  731.17 8.6 14
  767.03 606.2 999
  768.07 201.2 332
  802.55 8.6 14
//

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