ACCESSION: MSBNK-Chubu_Univ-UT003057
RECORD_TITLE: Phosphatidylcholine alkyl 18:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 31.49; 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$NAME: Phosphatidylcholine alkyl 18:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; 1-alkyl,2-acylglycerophosphocholines
CH$FORMULA: C₄₆H₈₆NO₇P
CH$EXACT_MASS: 795.61419
CH$SMILES: C(CCCC=CCC=CCC=CCC=CCCC(OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COCCCCCCCCCCCCCCCCCC)=O)CC
CH$IUPAC: InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,27,29,33,35,45H,6-15,17,19-21,23,25-26,28,30-32,34,36-44H2,1-5H3/b18-16-,24-22-,29-27-,35-33-
CH$LINK: INCHIKEY VEJXVXTVFCQWMP-VROGFSTJSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 31.37 min (in paper: 31.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 854.63/780.22
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udl-0009600000-54512323b9879904a52f
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.21 1 [fa(20:4)-H-CO2]- 259.2425759951 -125 C19H31-
  303.06 1 [fa(20:4)-H]- 303.2324052393 -568 C20H31O2-
  476.31 1 [lyso_PC(alkyl-18:0,-)-H2O]- 476.3504852628 -84 C25H51NO5P-
  494.24 1 [lyso_PC(alkyl-18:0,-)]- 494.3610499491 -244 C25H53NO6P-
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  259.21 4.8 21
  303.06 233.5 999
  476.31 22.2 95
  494.24 141.1 604
  500.22 18.7 80
//