MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Chubu_Univ-UT002462

Phosphatidylserine 19:0-22:6; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 27.31; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT002462
RECORD_TITLE: Phosphatidylserine 19:0-22:6; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 27.31; 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$NAME: Phosphatidylserine 19:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C48H82NO9P
CH$EXACT_MASS: 847.57272
CH$SMILES: C(CCCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(O)(=O)OCC(C(C)=O)N)=O)CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C48H82NO9P/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-48(52)58-45(42-56-59(53,54)57-43-46(49)44(3)50)41-55-47(51)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-5-2/h6,8,12,14,18,20,23-24,28,30,34,36,45-46H,4-5,7,9-11,13,15-17,19,21-22,25-27,29,31-33,35,37-43,49H2,1-3H3,(H,53,54)/b8-6-,14-12-,20-18-,24-23-,30-28-,36-34-
CH$LINK: INCHIKEY VTYPPTYVZDGPRL-MJUGNSTCSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 27.68 min (in paper: 27 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 848.54/761.11
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0il1-0020900000-c73f45344b2e0271753c
PK$ANNOTATION: m/z num type mass error(ppm) formula
  297.14 1 [fa(19:0)-H]- 297.2793554319 -468 C19H37O2-
  451.04 1 [lyso_PS(19:0,-)]- 451.2824652771 -536 C22H44O7P-
  463.21 1 [lyso_PS(-,22:6)-H2O]- 463.2249503982 -31 C25H36O6P-
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  297.14 22.2 737
  432.93 26.3 873
  451.04 25.0 830
  463.21 30.1 999
//

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