ACCESSION: MSBNK-Chubu_Univ-UT002961
RECORD_TITLE: Phosphatidylserine 18:0-20:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 35.65; 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$NAME: Phosphatidylserine 18:0-20:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C₄₄H₈₂NO₁₀P
CH$EXACT_MASS: 815.56763
CH$SMILES: C(CCCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC(C(O)=O)N)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,40-41H,3-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b26-24-,32-30-
CH$LINK: INCHIKEY XYOBNNJBURXNAH-QIPJBBGZSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 35.07 min (in paper: 35.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 814.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0000100900-63b385f17288b3b5b6ba
PK$ANNOTATION: m/z num type mass error(ppm) formula
  417.14 1 [lyso_PS(-,20:2)-CO2]- 417.2769859687 -327 C22H42O5P-
  419.13 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -300 C21H40O6P-
  443.16 1 [lyso_PS(-,20:2)-H2O]- 443.2562505266 -216 C23H40O6P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  398.98 8.3 15
  417.14 31.2 58
  419.13 70.0 130
  435.16 5.5 10
  443.16 19.0 35
  444.92 39.0 72
  445.85 8.6 16
  529.76 10.4 19
  548.30 15.4 29
  698.99 8.1 15
  709.86 13.3 25
  714.15 6.5 12
  716.24 6.9 13
  717.34 13.7 25
  726.57 97.3 180
  727.18 539.2 999
  728.14 404.6 750
  744.17 10.9 20
  744.99 3.6 7
  753.03 8.1 15
  754.66 58.3 108
//