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MassBank Record: MSBNK-Chubu_Univ-UT002419

Phosphatidylcholine 18:0-22:6; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 24.03; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT002419
RECORD_TITLE: Phosphatidylcholine 18:0-22:6; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 24.03; Exp: 2
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$NAME: Phosphatidylcholine 18:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C48H84NO8P
CH$EXACT_MASS: 833.59346
CH$SMILES: C(=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CC=CCC=CCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35-
CH$LINK: CAS 128134-51-0
CH$LINK: INCHIKEY FAUYAENFVCNTAL-UFTZFNJNSA-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: 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$CHROMATOGRAPHY: RETENTION_TIME 24.26 min (in paper: 23.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 892.61/818.13
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0560-0094050000-0ceb2fa65af45981f763
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.15 2 [fa(18:0)-H]- 283.2637053677 -400 C18H35O2-
  283.15 2 [fa(22:6)-H-CO2]- 283.2425759951 -326 C21H31-
  327.09 1 [fa(22:6)-H]- 327.2324052393 -434 C22H31O2-
  490.04 1 [lyso_PC(18:0,-)-H2O]- 490.3297498207 -590 C25H49NO6P-
  508.11 2 [lyso_PC(-,22:6)-CO2]- 508.3191851344 -411 C28H47NO5P-
  508.11 2 [lyso_PC(18:0,-)]- 508.340314507 -452 C25H51NO7P-
  534.20 1 [lyso_PC(-,22:6)-H2O]- 534.2984496923 -183 C29H45NO6P-
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  249.12 28.1 35
  283.15 797.6 999
  327.09 443.5 555
  490.04 30.1 38
  508.11 452.5 567
  534.20 43.1 54
//

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