MassBank Record: UT002286

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Phosphatidylcholine 16:1-22:6; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 10.94; Exp: 2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UT002286
RECORD_TITLE: Phosphatidylcholine 16:1-22:6; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 10.94; 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$NAME: Phosphatidylcholine 16:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C46H78NO8P
CH$EXACT_MASS: 803.5465000000000372892827726900577545166015625
CH$SMILES: C(CCCCC)CCCCCC=CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,32-35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-31,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,34-32-,35-33-
CH$LINK: INCHIKEY ALJYHFIRPGURAF-DACYDXBYSA-N
SP$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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.76 min (in paper: 10.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 862.56/788.10
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0097300000-52ba482aba5b1ba49a6a
PK$ANNOTATION: 478.14 1 [lyso_PC(16:1,-)]- 478.2933643144 -320 C23H45NO7P-
  253.14 1 [fa(16:1)-H]- 253.2167551751 -302 C16H29O2-
  283.15 1 [fa(22:6)-H-CO2]- 283.2425759951 -326 C21H31-
  327.11 1 [fa(22:6)-H]- 327.2324052393 -373 C22H31O2-
  460.18 1 [lyso_PC(16:1,-)-H2O]- 460.2827996281 -222 C23H43NO6P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  253.14 250.0 700
  279.87 5.5 15
  280.96 8.0 22
  283.15 216.4 606
  301.37 24.4 68
  303.14 35.3 99
  327.11 356.8 999
  460.18 7.3 20
  478.14 183.8 515
  504.33 13.3 37
  551.99 23.9 67
//