MassBank Record: UT002325

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Phosphatidylcholine alkenyl 16:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 21.12; Exp: 2

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

ACCESSION: UT002325
RECORD_TITLE: Phosphatidylcholine alkenyl 16:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 21.12; 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$NAME: Phosphatidylcholine alkenyl 16:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; 1Z-alkenyl,2-acylglycerophosphocholines
CH$FORMULA: C44H80NO7P
CH$EXACT_MASS: 765.5672399999999697683961130678653717041015625
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC=CCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,36,39,43H,6-15,17,19-21,24,26,28-30,32,34-35,37-38,40-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31-,39-36+
CH$LINK: INCHIKEY WPFUZBNWEKXHJI-TUJGGYRWSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 21.13 min (in paper: 21.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 824.58/750.10
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0019500000-0e8f56667fe05cd428b2
PK$ANNOTATION: 464.11 1 [lyso_PC(alkenyl-16:0,-)]- 464.3140997565 -439 C23H47NO6P-
  259.10 1 [fa(20:4)-H-CO2]- 259.2425759951 -549 C19H31-
  303.01 1 [fa(20:4)-H]- 303.2324052393 -732 C20H31O2-
  446.29 1 [lyso_PC(alkenyl-16:0,-)-H2O]- 446.3035350702 -29 C23H45NO5P-
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  259.10 56.8 128
  285.23 7.5 17
  303.01 442.0 999
  303.69 5.8 13
  446.29 51.4 116
  464.11 214.2 484
  465.01 10.3 23
//