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MassBank Record: MSBNK-Chubu_Univ-UT001617

Phosphatidylserine 18:0-20:3; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 34.12; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001617
RECORD_TITLE: Phosphatidylserine 18:0-20:3; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 34.12; Exp: 1
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$NAME: Phosphatidylserine 18:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C45H82NO9P
CH$EXACT_MASS: 811.57272
CH$SMILES: C(N)(C(C)=O)COP(O)(=O)OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(CCC=CCC=CCC=CCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H82NO9P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-45(49)55-42(39-53-56(50,51)54-40-43(46)41(3)47)38-52-44(48)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h20-21,25,27,31,33,42-43H,4-19,22-24,26,28-30,32,34-40,46H2,1-3H3,(H,50,51)/b21-20-,27-25-,33-31-
CH$LINK: INCHIKEY BRONSWIDMGSNJZ-YKFXHSFVSA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 34.39 min (in paper: 34.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 812.58/725.14
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-015c-0030900000-a80f15b9ae3cabea3cec
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.05 1 [fa(18:0)-H]- 283.2637053677 -753 C18H35O2-
  305.47 1 [fa(20:3)-H]- 305.2480553035 727 C20H33O2-
  419.06 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -467 C21H40O6P-
  437.21 1 [lyso_PS(18:0,-)]- 437.2668152129 -129 C21H42O7P-
  440.98 1 [lyso_PS(-,20:3)-H2O]- 441.2406004624 -590 C23H38O6P-
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  283.05 99.3 657
  305.47 9.5 63
  419.06 150.9 999
  420.24 7.9 52
  437.21 16.9 112
  440.98 78.7 521
//

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