MassBank Record: UT003016

Home Search Record Index

Phosphatidylcholine 17:0-22:6; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 19.98; Exp: 3

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

ACCESSION: UT003016
RECORD_TITLE: Phosphatidylcholine 17:0-22:6; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 19.98; 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$NAME: Phosphatidylcholine 17:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C47H82NO8P
CH$EXACT_MASS: 819.577809999999999490682967007160186767578125
CH$SMILES: C(CCCCCCCCCC)CCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C47H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28,30,34,36,45H,6-7,9,11-13,15,17-19,21,23,26-27,29,31-33,35,37-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-,36-34-
CH$LINK: INCHIKEY KSRURLYJRNYEOH-CRVSLQDRSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 20.25 min (in paper: 20 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 878.59/804.16
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00pi-0097000000-d87a60756909cb6f1a43
PK$ANNOTATION: 327.21 1 [fa(22:6)-H]- 327.2324052393 -67 C22H31O2-
  269.15 1 [fa(17:0)-H]- 269.2480553035 -363 C17H33O2-
  283.52 1 [fa(22:6)-H-CO2]- 283.2425759951 979 C21H31-
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  269.15 15.4 581
  283.52 18.4 694
  327.21 26.5 999
//