ACCESSION: MSBNK-Chubu_Univ-UT002564
RECORD_TITLE: Phosphatidylcholine lyso 20:5; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 1.65; Exp: 3
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$CHROMATOGRAPHY: RETENTION_TIME 1.68 min (in paper: 1.7 min)
AC$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$SPLASH: splash10-004i-0000090000-182bc8417f7de3a77fe0
PK$ANNOTATION: m/z num type mass error(ppm) formula
  526.00 1 [PC(lyso,20:5)-CH3]- 526.2933643144 -556 C27H45NO7P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  235.96 11.1 5
  237.93 5.9 3
  291.80 8.8 4
  299.97 7.0 3
  301.75 10.7 5
  359.72 7.6 3
  394.65 13.8 6
  395.86 4.2 2
  422.83 12.9 6
  456.27 79.3 35
  457.82 48.1 21
  458.91 39.5 17
  467.92 11.8 5
  518.09 15.5 7
  518.78 3.7 2
  525.33 37.8 17
  526.00 2280.5 999
  539.44 7.1 3
  540.16 18.7 8
  540.94 13.5 6
  558.35 9.3 4
  563.94 9.3 4
//