MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Chubu_Univ-UT002499

Phosphatidylcholine 16:1-20:5; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 9.75; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002499
RECORD_TITLE: Phosphatidylcholine 16:1-20:5; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 9.75; 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$NAME: Phosphatidylcholine 16:1-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C44H76NO8P
CH$EXACT_MASS: 777.53085
CH$SMILES: C(CCCC=CCCC(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O)CCCCCCC
CH$IUPAC: InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,30-33,42H,6-9,11,13-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,32-30-,33-31-
CH$LINK: INCHIKEY CRYGVKXXJSFPAW-VDGOIRDXSA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.21 min (in paper: 9.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 836.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-03di-0000000900-6d5244ffda24c4938204
PK$ANNOTATION: m/z num type mass error(ppm) formula
  762.22 1 [PC(16:1,20:5)-CH3]- 762.5073798353 -376 C43H73NO8P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  660.46 8.3 26
  689.82 19.4 60
  716.94 12.3 38
  719.18 6.1 19
  749.60 35.1 108
  750.45 7.1 22
  762.22 324.3 999
  775.96 15.1 47
  778.02 16.2 50
  815.81 5.6 17
  838.14 24.8 76
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo