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MassBank Record: UT002533

Phosphatidylcholine 20:1-22:6; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 22.18; Exp: 3

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

ACCESSION: UT002533
RECORD_TITLE: Phosphatidylcholine 20:1-22:6; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 22.18; Exp: 3
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$NAME: Phosphatidylcholine 20:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C50H86NO8P
CH$EXACT_MASS: 859.60911
CH$SMILES: C(CCCCCCCCCCCCCC=CCCC(OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O)C
CH$IUPAC: InChI=1S/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,36-39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-35,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,38-36-,39-37-
CH$LINK: INCHIKEY NDXZRODTPALTBU-HCJNTHTKSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 22.00 min (in paper: 22.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 918.62
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0006-0000000090-0883d723574fa8eb5d3e
PK$ANNOTATION: m/z num type mass error(ppm) formula
  874.68 1 [PC(20:1,22:6)+CH3COO-CO2]- 874.6325803489 54 C51H89NO8P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  438.50 13.0 43
  505.11 6.8 23
  801.60 18.7 62
  830.14 12.9 43
  843.61 29.1 96
  844.25 301.5 999
  852.45 17.1 57
  858.04 17.5 58
  859.06 9.8 32
  861.13 10.8 36
  874.68 4.6 15
//

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