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MassBank Record: MSBNK-Chubu_Univ-UT001097

Phosphatidylcholine lyso alkyl 18:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 5.17; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001097
RECORD_TITLE: Phosphatidylcholine lyso alkyl 18:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 5.17; 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$NAME: Phosphatidylcholine lyso alkyl 18:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Monoalkylglycerophosphocholines
CH$FORMULA: C26H56NO6P
CH$EXACT_MASS: 509.38453
CH$SMILES: CCCCCCCCCCCCCCCCCCOC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-26(24-28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3
CH$LINK: CAS 72731-61-4
CH$LINK: INCHIKEY GGVRMOJUHVWYBR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:18943343
SP$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$CHROMATOGRAPHY: RETENTION_TIME 5.20 min (in paper: 5.26(5.17) min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 568.40
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0006-0000900000-7f144f2b35f22952dde0
PK$ANNOTATION: m/z num type mass error(ppm) formula
  494.29 1 [PC(lyso,alkyl-18:0)-CH3]- 494.3610499491 -143 C25H53NO6P-
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  239.39 18.3 40
  426.81 11.9 26
  467.21 13.7 30
  485.23 5.9 13
  494.29 452.1 999
  505.49 9.7 21
  523.77 6.3 14
  536.41 12.5 28
//

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