ACCESSION: MSBNK-Chubu_Univ-UT001520
RECORD_TITLE: Phosphatidylcholine 14:0-20:3; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 14.49; Exp: 1
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$CHROMATOGRAPHY: RETENTION_TIME 14.84 min (in paper: 14.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 814.55/740.24
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0090000000-6b165fb97f1591197670
PK$ANNOTATION: m/z num type mass error(ppm) formula
  226.95 1 [fa(14:0)-H]- 227.2011051109 -1104 C14H27O2-
  261.00 1 [fa(20:3)-H-CO2]- 261.2582260593 -987 C19H33-
  305.14 1 [fa(20:3)-H]- 305.2480553035 -353 C20H33O2-
  452.04 1 [lyso_PC(14:0,-)]- 452.2777142502 -525 C21H43NO7P-
  486.28 1 [lyso_PC(-,20:3)-CO2]- 486.3348351986 -112 C26H49NO5P-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  224.31 5.7 5
  226.95 5.7 5
  241.91 8.1 7
  253.01 258.9 215
  261.00 7.4 6
  277.25 17.4 14
  279.01 1201.0 999
  279.70 19.2 16
  305.14 62.9 52
  452.04 11.3 9
  459.67 8.0 7
  477.99 123.1 102
  486.28 9.1 8
  504.10 60.8 51
//