ACCESSION: MSBNK-Chubu_Univ-UT002721
RECORD_TITLE: Phosphatidylserine 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.82; 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$NAME: Phosphatidylserine 17:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C₄₃H₇₆NO₁₀P
CH$EXACT_MASS: 797.52068
CH$SMILES: C(N)(C(O)=O)COP(OCC(COC(CCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)(O)=O
CH$IUPAC: InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,39-40H,3-12,14,16-18,21-22,24,26-28,30,32-38,44H2,1-2H3,(H,47,48)(H,49,50)/b15-13-,20-19-,25-23-,31-29-
CH$LINK: INCHIKEY BPPNSMDUPJTVAF-VTJLAKARSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 21.05 min (in paper: 20.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 796.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-03di-0000000900-526c4dfdd3e7baaebcb9
PK$ANNOTATION: m/z num type mass error(ppm) formula
  269.31 1 [fa(17:0)-H]- 269.2480553035 230 C17H33O2-
  303.14 1 [fa(20:4)-H]- 303.2324052393 -304 C20H31O2-
  405.31 1 [lyso_PS(17:0,-)-H2O]- 405.2406004624 171 C20H38O6P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  255.28 30.8 7
  256.28 12.5 3
  269.31 9.2 2
  279.27 46.3 10
  280.27 32.0 7
  283.07 75.7 16
  303.14 49.7 11
  337.33 18.3 4
  404.68 9.7 2
  405.31 18.1 4
  438.85 24.3 5
  440.13 7.4 2
  452.37 34.2 7
  474.06 9.6 2
  493.16 33.4 7
  494.39 10.2 2
  511.22 54.8 12
  709.13 246.9 52
  710.02 71.4 15
  714.14 4708.1 999
  715.21 543.6 115
  721.79 15.3 3
  731.72 60.8 13
  736.10 8.5 2
  744.99 6.3 1
//