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MassBank Record: MSBNK-Chubu_Univ-UT001053

Phosphatidylcholine 18:2-20:5; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 10.03; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001053
RECORD_TITLE: Phosphatidylcholine 18:2-20:5; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 10.03; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylcholine 18:2-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C46H78NO8P
CH$EXACT_MASS: 803.54650
CH$SMILES: C(CCCCCCCCCC)=CCC=CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC
CH$IUPAC: InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,26-29,32-35,44H,6-9,11,13-15,17,19-21,24-25,30-31,36-43H2,1-5H3/b12-10-,18-16-,23-22-,28-26-,29-27-,34-32-,35-33-
CH$LINK: INCHIKEY XAYMJCDXSDRVCT-KHVPVUJCSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 10.20 min (in paper: 10 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 862.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-000i-0000000900-f7de645f3dfcb229db23
PK$ANNOTATION: m/z num type mass error(ppm) formula
  301.11 1 [fa(20:5)-H]- 301.2167551751 -353 C20H29O2-
  504.08 1 [lyso_PC(18:2,-)]- 504.3090143786 -453 C25H47NO7P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  256.72 9.8 2
  301.11 50.6 10
  327.22 9.8 2
  414.90 13.2 3
  453.28 7.0 1
  504.08 21.3 4
  660.87 7.6 1
  776.64 6.4 1
  788.06 5082.9 999
  794.10 6.9 1
  803.13 55.6 11
  816.58 8.1 2
  830.54 16.0 3
//

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