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MassBank Record: MSBNK-Chubu_Univ-UT003130

Phosphatidylcholine 18:0-20:0 / 16:0-22:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 47.78; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT003130
RECORD_TITLE: Phosphatidylcholine 18:0-20:0 / 16:0-22:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 47.78; 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$NAME: Phosphatidylcholine 18:0-20:0 / 16:0-22:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C92H184N2O16P2
CH$EXACT_MASS: 1635.31211
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
CH$IUPAC: InChI=1S/2C46H92NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(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/h2*44H,6-43H2,1-5H3
CH$LINK: CAS 45323-87-3 45323-88-4
CH$LINK: INCHIKEY MAZLWZOVHCODOB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:132993661
SP$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: 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$CHROMATOGRAPHY: RETENTION_TIME 47.81 min (in paper: 47.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 876.67/802.20
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-000i-0039010000-6bf42c8fc34171eb9cd5
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.09 1 [fa(16:0)-H]- 255.2324052393 -557 C16H31O2-
  283.30 1 [fa(18:0)-H]- 283.2637053677 128 C18H35O2-
  311.28 1 [fa(20:0)-H]- 311.2950054961 -47 C20H39O2-
  339.21 1 [fa(22:0)-H]- 339.3263056245 -342 C22H43O2-
  490.46 1 [lyso_PC(18:0,-)-H2O]- 490.3297498207 266 C25H49NO6P-
  564.37 1 [lyso_PC(-,22:0)]- 564.4029147638 -57 C29H59NO7P-
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  255.09 50.4 283
  283.30 38.9 218
  311.28 30.1 169
  339.21 178.0 999
  490.46 8.7 49
  564.37 26.7 150
//

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