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MassBank Record: MSBNK-Chubu_Univ-UT001564

Phosphatidylcholine 18:0-22:5; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 26.19; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001564
RECORD_TITLE: Phosphatidylcholine 18:0-22:5; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 26.19; 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$NAME: Phosphatidylcholine 18:0-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C48H86NO8P
CH$EXACT_MASS: 835.60911
CH$SMILES: C(=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CC=CCC=CCC=CCCCCC
CH$IUPAC: InChI=1S/C48H86NO8P/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/h14,16,20,22,24-25,29,31,35,37,46H,6-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b16-14-,22-20-,25-24-,31-29-,37-35-
CH$LINK: CAS 202647-93-6
CH$LINK: INCHIKEY GLPAGCOJQYNMCC-QBFOOBQRSA-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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 26.27 min (in paper: 26.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 894.62/820.23
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0049010000-1200fa866fcc844bd12a
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.20 1 [fa(18:0)-H]- 283.2637053677 -224 C18H35O2-
  285.27 1 [fa(22:5)-H-CO2]- 285.2582260593 41 C21H33-
  329.20 1 [fa(22:5)-H]- 329.2480553035 -145 C22H33O2-
  508.09 1 [lyso_PC(18:0,-)]- 508.340314507 -491 C25H51NO7P-
  554.17 1 [lyso_PC(-,22:5)]- 554.3246644428 -278 C29H49NO7P-
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  283.20 85.3 353
  285.27 48.8 202
  329.20 241.7 999
  508.09 17.0 70
  554.17 11.6 48
//

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