MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Chubu_Univ-UT002457

Phosphatidylserine 18:0-22:6; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 20.23; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT002457
RECORD_TITLE: Phosphatidylserine 18:0-22:6; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 20.23; 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$NAME: Phosphatidylserine 18:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C47H80NO9P
CH$EXACT_MASS: 833.55707
CH$SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(COP(OCC(C(C)=O)N)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O
CH$IUPAC: InChI=1S/C47H80NO9P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-47(51)57-44(41-55-58(52,53)56-42-45(48)43(3)49)40-54-46(50)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h6,8,12,14,18,20,22-23,27,29,33,35,44-45H,4-5,7,9-11,13,15-17,19,21,24-26,28,30-32,34,36-42,48H2,1-3H3,(H,52,53)/b8-6-,14-12-,20-18-,23-22-,29-27-,35-33-
CH$LINK: INCHIKEY KZYWBGLCHYURCS-BIYWEPPDSA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 20.11 min (in paper: 21.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 834.53/747.09
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00m0-0050900000-a560e39796c42cb1699b
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.20 2 [fa(18:0)-H]- 283.2637053677 -224 C18H35O2-
  283.20 2 [fa(22:6)-H-CO2]- 283.2425759951 -149 C21H31-
  327.08 1 [fa(22:6)-H]- 327.2324052393 -465 C22H31O2-
  419.05 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -491 C21H40O6P-
  437.13 2 [lyso_PS(-,22:6)-CO2]- 437.2456858403 -264 C24H38O5P-
  437.13 2 [lyso_PS(18:0,-)]- 437.2668152129 -312 C21H42O7P-
  463.51 1 [lyso_PS(-,22:6)-H2O]- 463.2249503982 615 C25H36O6P-
  480.97 1 [lyso_PS(-,22:6)]- 481.2355150845 -551 C25H38O7P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  229.41 73.3 3
  249.23 52.1 2
  265.40 56.0 2
  283.20 23606.6 999
  327.08 2245.4 95
  409.27 100.0 4
  416.50 14.8 1
  419.05 21938.5 928
  419.68 117.1 5
  437.13 12195.4 516
  462.89 3223.1 136
  463.51 74.6 3
  480.97 483.3 20
//

system version 2.2.7
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