MassBank Record: UT002285

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Phosphatidylcholine 16:1-20:5; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 9.75; Exp: 2

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

ACCESSION: UT002285
RECORD_TITLE: Phosphatidylcholine 16:1-20:5; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 9.75; 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$NAME: Phosphatidylcholine 16:1-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C44H76NO8P
CH$EXACT_MASS: 777.5308499999999867213773541152477264404296875
CH$SMILES: C(CCCC=CCCC(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O)CCCCCCC
CH$IUPAC: InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,30-33,42H,6-9,11,13-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,32-30-,33-31-
CH$LINK: INCHIKEY CRYGVKXXJSFPAW-VDGOIRDXSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 9.23 min (in paper: 9.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 836.54/762.10
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0ufr-0093410000-1556510198a6d7fc4e3c
PK$ANNOTATION: 478.25 1 [lyso_PC(16:1,-)]- 478.2933643144 -90 C23H45NO7P-
  253.11 1 [fa(16:1)-H]- 253.2167551751 -421 C16H29O2-
  257.09 1 [fa(20:5)-H-CO2]- 257.2269259309 -531 C19H29-
  301.20 1 [fa(20:5)-H]- 301.2167551751 -55 C20H29O2-
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  253.11 21.8 999
  257.09 16.7 765
  277.15 4.2 192
  301.20 16.3 747
  476.07 4.3 197
  477.49 10.8 495
  478.25 7.0 321
  525.85 8.7 399
//