MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Chubu_Univ-UT002720

Phosphatidylserine 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.64; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002720
RECORD_TITLE: Phosphatidylserine 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.64; 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$NAME: Phosphatidylserine 16:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C44H74NO10P
CH$EXACT_MASS: 807.50503
CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O
CH$IUPAC: InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-
CH$LINK: INCHIKEY PWBBJQOVCTWPIM-LGFBOSHVSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 15.50 min (in paper: 15.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 806.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-014i-0001000900-d927ed05e5411858e249
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.07 1 [fa(16:0)-H]- 255.2324052393 -635 C16H31O2-
  283.28 1 [fa(22:6)-H-CO2]- 283.2425759951 132 C21H31-
  327.23 1 [fa(22:6)-H]- 327.2324052393 -6 C22H31O2-
  390.98 1 [lyso_PS(16:0,-)-H2O]- 391.2249503982 -625 C19H36O6P-
  409.19 1 [lyso_PS(16:0,-)]- 409.2355150845 -110 C19H38O7P-
  481.15 1 [lyso_PS(-,22:6)]- 481.2355150845 -177 C25H38O7P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  249.92 11.0 3
  255.07 205.0 62
  256.09 51.7 16
  283.28 40.6 12
  327.23 28.1 8
  328.17 10.7 3
  349.31 42.0 13
  390.98 674.5 202
  391.96 111.1 33
  409.19 26.4 8
  410.15 6.4 2
  462.92 153.2 46
  464.19 40.1 12
  481.15 7.9 2
  496.08 11.9 4
  497.24 20.2 6
  506.91 5.1 2
  525.19 18.1 5
  626.39 19.1 6
  681.82 10.2 3
  719.13 3328.5 999
  720.04 1247.3 374
  720.68 14.0 4
  732.19 5.7 2
  789.59 13.6 4
//

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