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MassBank Record: UT001066

Phosphatidylcholine alkenyl 16:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 30.91; Exp: 1

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

ACCESSION: UT001066
RECORD_TITLE: Phosphatidylcholine alkenyl 16:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 30.91; 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$NAME: Phosphatidylcholine alkenyl 16:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; 1Z-alkenyl,2-acylglycerophosphocholines
CH$FORMULA: C40H80NO7P
CH$EXACT_MASS: 717.56724
CH$SMILES: C(CCCCCCCCCCCCC=COCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCCCCCCCCCCCCCC)C
CH$IUPAC: InChI=1S/C40H80NO7P/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/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32+
CH$LINK: CAS 115724-39-5
CH$LINK: INCHIKEY PEWXKAOBUSBJLD-LVYIWIAJSA-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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 30.89 min (in paper: 30.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 776.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0019400100-897fd4b3aec191bf8072
PK$ANNOTATION: m/z num type mass error(ppm) formula
  446.14 1 [lyso_PC(alkenyl-16:0,-)-H2O]- 446.3035350702 -365 C23H45NO5P-
  464.16 1 [lyso_PC(alkenyl-16:0,-)]- 464.3140997565 -331 C23H47NO6P-
  702.78 1 [PC(alkenyl-16:0,16:0)-CH3]- 702.5437653416 336 C39H77NO7P-
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  231.10 46.3 11
  244.73 18.0 4
  251.26 11.2 3
  270.89 22.7 5
  283.09 143.7 34
  284.96 438.1 104
  286.02 22.5 5
  311.11 11.8 3
  312.41 8.6 2
  327.18 278.1 66
  329.09 4190.3 999
  330.16 572.6 137
  331.46 5.6 1
  403.20 9.6 2
  405.38 31.4 7
  406.16 6.9 2
  446.14 273.9 65
  447.13 51.6 12
  448.22 16.8 4
  464.16 1728.3 412
  465.24 252.9 60
  466.24 381.1 91
  467.27 5.6 1
  491.45 19.8 5
  612.27 7.3 2
  689.74 15.5 4
  692.19 3.9 1
  702.15 684.9 163
  702.78 27.4 7
  715.73 13.6 3
  716.48 6.8 2
//

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