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MassBank Record: MSBNK-Chubu_Univ-UT001990

Phosphatidylserine 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.82; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT001990
RECORD_TITLE: Phosphatidylserine 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.82; 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$NAME: Phosphatidylserine 17:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C43H76NO10P
CH$EXACT_MASS: 797.52068
CH$SMILES: C(N)(C(O)=O)COP(OCC(COC(CCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)(O)=O
CH$IUPAC: InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,39-40H,3-12,14,16-18,21-22,24,26-28,30,32-38,44H2,1-2H3,(H,47,48)(H,49,50)/b15-13-,20-19-,25-23-,31-29-
CH$LINK: INCHIKEY BPPNSMDUPJTVAF-VTJLAKARSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 21.04 min (in paper: 20.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 796.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-03di-0000000900-2a3b018305d2c50f6a79
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.02 1 [fa(20:4)-H-CO2]- 259.2425759951 -858 C19H31-
  269.29 1 [fa(17:0)-H]- 269.2480553035 156 C17H33O2-
  303.12 1 [fa(20:4)-H]- 303.2324052393 -370 C20H31O2-
  405.23 1 [lyso_PS(17:0,-)-H2O]- 405.2406004624 -25 C20H38O6P-
  423.15 1 [lyso_PS(17:0,-)]- 423.2511651487 -238 C20H40O7P-
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  255.34 31.5 7
  259.02 10.4 2
  269.29 17.9 4
  279.13 109.1 26
  281.22 22.7 5
  283.14 78.8 19
  297.12 14.9 4
  303.12 135.2 32
  303.84 12.0 3
  405.23 25.1 6
  406.04 35.3 8
  416.93 10.9 3
  423.15 35.2 8
  438.85 9.2 2
  509.59 4.1 1
  510.79 6.4 2
  511.45 9.8 2
  629.82 8.4 2
  696.26 14.9 4
  697.47 22.8 5
  709.16 254.5 60
  710.22 136.0 32
  714.08 4218.7 999
  715.25 410.8 97
  731.79 76.0 18
  736.00 18.3 4
  737.02 4.7 1
  754.41 4.7 1
//

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