MassBank Record: UT001691

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Phosphatidylcholine alkyl 16:0-16:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 33.11; Exp: 1

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

ACCESSION: UT001691
RECORD_TITLE: Phosphatidylcholine alkyl 16:0-16:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 33.11; Exp: 1
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$NAME: Phosphatidylcholine alkyl 16:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; 1-alkyl,2-acylglycerophosphocholines
CH$FORMULA: C40H82NO7P
CH$EXACT_MASS: 719.5828900000000203363015316426753997802734375
CH$SMILES: C(CCCCCCCCCCCCCC)COCC(OC(CCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3
CH$LINK: CAS 64710-48-1
CH$LINK: INCHIKEY WOTHHEHCEYHCFE-UHFFFAOYSA-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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 33.24 min (in paper: 32.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 778.60/704.18
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0090300000-369c2abaea2b5da608d2
PK$ANNOTATION: 466.22 1 [lyso_PC(alkyl-16:0,-)]- 466.3297498207 -234 C23H49NO6P-
  241.18 1 [fa(alkyl-16:0)-H]- 241.2531406814 -302 C16H33O-
  255.07 1 [fa(16:0)-H]- 255.2324052393 -635 C16H31O2-
  448.18 1 [lyso_PC(alkyl-16:0,-)-H2O]- 448.3191851344 -309 C23H47NO5P-
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  227.25 8.7 2
  229.42 6.0 2
  241.18 8.1 2
  255.07 3526.4 999
  255.69 2.6 1
  448.18 159.5 45
  466.22 1326.7 376
//