ACCESSION: MSBNK-Chubu_Univ-UT003040
RECORD_TITLE: Phosphatidylcholine 20:0-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 36.29; 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$NAME: Phosphatidylcholine 20:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₆H₈₈NO₈P
CH$EXACT_MASS: 813.62476
CH$SMILES: C(CC=CCCC(OC(COC(CCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)=O)=CCCCCCCCCCC
CH$IUPAC: InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,35-33-
CH$LINK: INCHIKEY GUNFNSQQERLYDH-ZUOCNPMVSA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 36.38 min (in paper: 36.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 872.64/798.25
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-01t9-0096020000-17a0bb61d287ef269626
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.11 1 [fa(18:2)-H]- 279.2324052393 -437 C18H31O2-
  311.12 1 [fa(20:0)-H]- 311.2950054961 -561 C20H39O2-
  504.04 1 [lyso_PC(-,18:2)]- 504.3090143786 -532 C25H47NO7P-
  536.13 1 [lyso_PC(20:0,-)]- 536.3716146354 -449 C27H55NO7P-
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  279.11 197.5 999
  311.12 140.9 713
  415.46 12.9 65
  504.04 4.9 25
  536.13 45.5 230
//