ACCESSION: MSBNK-Chubu_Univ-UT001505
RECORD_TITLE: Phosphatidylserine 18:1-22:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 51.49; Exp: 1
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$NAME: Phosphatidylserine 18:1-22:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C₄₆H₈₈NO₁₀P
CH$EXACT_MASS: 845.61458
CH$SMILES: NC(COP(OCC(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h31,33,42-43H,3-30,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b33-31-
CH$LINK: INCHIKEY RGMUYILZSPVWSQ-FPODKLOTSA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 51.57 min (in paper: 51.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 844.60
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0000000900-88148ddb7b27850f3e4e
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.32 1 [fa(18:1)-H]- 281.2480553035 256 C18H33O2-
  475.09 1 [lyso_PS(-,22:0)-H2O]- 475.3188507834 -480 C25H48O6P-
  844.54 2 [PS(18:1,22:0)-H]- 844.6067595289 -78 C46H87NO10P-
  844.54 2 [PS(20:0,20:1)-H]- 844.6067595289 -78 C46H87NO10P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  281.32 5.3 8
  283.11 20.5 30
  475.09 28.4 42
  476.14 14.0 21
  493.65 5.4 8
  753.70 9.2 14
  757.12 676.1 999
  758.15 279.5 413
  762.08 11.6 17
  771.48 28.8 43
  780.76 86.2 127
  784.24 22.1 33
  844.54 20.0 30
//