ACCESSION: MSBNK-Chubu_Univ-UT002983
RECORD_TITLE: Phosphatidylcholine 14:0-20:3; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 14.49; 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$NAME: Phosphatidylcholine 14:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₂H₇₈NO₈P
CH$EXACT_MASS: 755.54650
CH$SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)[N+1](C)(C)C
CH$IUPAC: InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h20-21,23,25,29,31,40H,6-19,22,24,26-28,30,32-39H2,1-5H3/b21-20-,25-23-,31-29-
CH$LINK: INCHIKEY BYFLSLXMNRHKEZ-YVCMCYLKSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 14.79 min (in paper: 14.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 814.55/740.16
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0090000000-47e972f718df4bad6673
PK$ANNOTATION: m/z num type mass error(ppm) formula
  227.31 1 [fa(14:0)-H]- 227.2011051109 479 C14H27O2-
  305.07 1 [fa(20:3)-H]- 305.2480553035 -582 C20H33O2-
  452.13 1 [lyso_PC(14:0,-)]- 452.2777142502 -326 C21H43NO7P-
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  227.31 8.8 7
  253.13 381.0 299
  255.20 7.1 6
  279.12 1271.3 999
  281.02 4.8 4
  305.07 94.2 74
  452.13 34.5 27
  460.29 23.8 19
  478.03 83.8 66
  503.79 10.9 9
//