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MassBank Record: UT002068

Phosphatidylcholine 22:0-20:4; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 43.96; Exp: 2

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

ACCESSION: UT002068
RECORD_TITLE: Phosphatidylcholine 22:0-20:4; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 43.96; 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$NAME: Phosphatidylcholine 22:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C50H92NO8P
CH$EXACT_MASS: 865.65606
CH$SMILES: C(CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)CCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h17,19,23,26,31,33,37,39,48H,6-16,18,20-22,24-25,27-30,32,34-36,38,40-47H2,1-5H3/b19-17-,26-23-,33-31-,39-37-
CH$LINK: INCHIKEY MVKGIDJBIAVJJM-XNZXZZGASA-N
SP$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: brain

AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 43.62 min (in paper: 44 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 924.67
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0000000090-582650c7a8f264443f84
PK$ANNOTATION: m/z num type mass error(ppm) formula
  906.47 1 [PC(22:0,20:4)+CH3COO-H2O]- 906.6587950994 -207 C52H93NO9P-
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  431.81 13.6 45
  444.49 12.7 42
  504.27 13.1 44
  792.92 22.7 76
  842.23 72.4 241
  850.12 300.0 999
  864.29 3.5 12
  888.23 23.3 78
  906.47 9.3 31
  909.41 13.3 44
//

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