ACCESSION: MSBNK-Chubu_Univ-UT001832
RECORD_TITLE: Phosphatidylcholine lyso 20:5; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 1.65; Exp: 2
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

CH$NAME: Phosphatidylcholine lyso 20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Monoacylglycerophosphocholines
CH$FORMULA: C₂₈H₄₈NO₇P
CH$EXACT_MASS: 541.31684
CH$SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCC=CCC=CCC=CCCC
CH$IUPAC: InChI=1S/C28H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h7-8,10-11,13-14,16-17,19-20,27,30H,5-6,9,12,15,18,21-26H2,1-4H3/b8-7-,11-10-,14-13-,17-16-,20-19-
CH$LINK: INCHIKEY OYUDYTIZCLNYHF-NEUKSRIFSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 1.70 min (in paper: 1.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 600.33
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0000090000-e113e9a2515dc0313b56
PK$ANNOTATION: m/z num type mass error(ppm) formula
  242.05 1 [lyso_PC(lyso,-)]- 242.0793487935 -120 C7H17NO6P-
  526.04 1 [PC(lyso,20:5)-CH3]- 526.2933643144 -480 C27H45NO7P-
  556.23 1 [PC(lyso,20:5)+CH3COO-CO2]- 556.340314507 -197 C29H51NO7P-
  582.21 1 [PC(lyso,20:5)+CH3COO-H2O]- 582.3195790649 -187 C30H49NO8P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  242.05 10.1 5
  279.90 10.1 5
  295.94 8.4 4
  313.90 13.8 7
  315.09 7.3 4
  315.79 6.7 3
  370.86 10.3 5
  376.08 4.5 2
  394.87 16.5 8
  398.85 13.5 7
  422.84 7.8 4
  455.86 7.3 4
  457.70 15.4 8
  458.79 16.5 8
  502.01 17.6 9
  507.80 9.5 5
  517.67 6.2 3
  526.04 2035.5 999
  539.59 19.1 9
  540.99 22.2 11
  556.23 30.1 15
  582.21 20.2 10
//