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MassBank Record: MSBNK-Chubu_Univ-UT001715

Phosphatidylserine 18:0-20:4; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 23.67; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001715
RECORD_TITLE: Phosphatidylserine 18:0-20:4; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 23.67; 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$NAME: Phosphatidylserine 18:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C45H80NO9P
CH$EXACT_MASS: 809.55707
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCC(N)C(C)=O)=O
CH$IUPAC: InChI=1S/C45H80NO9P/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/h14,16,20-21,25,27,31,33,42-43H,4-13,15,17-19,22-24,26,28-30,32,34-40,46H2,1-3H3,(H,50,51)/b16-14-,21-20-,27-25-,33-31-
CH$LINK: INCHIKEY UHQHERSAEGFPRM-VKFKURHUSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 23.48 min (in paper: 23.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 810.53/723.10
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-015i-0051900000-8f1a7aa0014155d531f6
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.18 1 [fa(20:4)-H-CO2]- 259.2425759951 -240 C19H31-
  283.15 1 [fa(18:0)-H]- 283.2637053677 -400 C18H35O2-
  303.07 1 [fa(20:4)-H]- 303.2324052393 -535 C20H31O2-
  437.04 1 [lyso_PS(18:0,-)]- 437.2668152129 -518 C21H42O7P-
  439.00 1 [lyso_PS(-,20:4)-H2O]- 439.2249503982 -511 C23H36O6P-
  457.04 1 [lyso_PS(-,20:4)]- 457.2355150845 -427 C23H38O7P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  259.18 42.6 20
  280.95 16.6 8
  283.15 2026.2 943
  303.07 432.7 201
  331.16 7.0 3
  390.87 8.1 4
  416.85 42.6 20
  418.95 2146.0 999
  435.29 5.8 3
  436.44 49.1 23
  437.04 997.8 464
  437.77 16.3 8
  439.00 386.7 180
  441.12 5.8 3
  457.04 65.0 30
//

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