MassBank Record: UT003000

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Phosphatidylcholine 16:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 18.23; Exp: 3

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

ACCESSION: UT003000
RECORD_TITLE: Phosphatidylcholine 16:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 18.23; 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$NAME: Phosphatidylcholine 16:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C44H80NO8P
CH$EXACT_MASS: 781.56215999999994892277754843235015869140625
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C44H80NO8P/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/h16,18,21-22,25,27,31,33,42H,6-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b18-16-,22-21-,27-25-,33-31-
CH$LINK: INCHIKEY YRCYEVIWNSLKRF-RZUUUYDYSA-N
SP$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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.12 min (in paper: 18.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 840.22/766.18
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0049200000-0488d8785aac692b2a4a
PK$ANNOTATION: 528.05 1 [lyso_PC(-,20:4)]- 528.3090143786 -489 C27H47NO7P-
  255.07 1 [fa(16:0)-H]- 255.2324052393 -635 C16H31O2-
  259.00 1 [fa(20:4)-H-CO2]- 259.2425759951 -935 C19H31-
  303.08 1 [fa(20:4)-H]- 303.2324052393 -502 C20H31O2-
  462.04 1 [lyso_PC(16:0,-)-H2O]- 462.2984496923 -558 C23H45NO6P-
  480.17 1 [lyso_PC(16:0,-)]- 480.3090143786 -288 C23H47NO7P-
  510.02 1 [lyso_PC(-,20:4)-H2O]- 510.2984496923 -545 C27H45NO6P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  224.02 82.5 2
  236.85 38.9 1
  255.07 14519.2 411
  259.00 3042.5 86
  264.80 38.8 1
  267.25 34.6 1
  284.99 357.8 10
  303.08 35266.3 999
  322.43 30.1 1
  391.22 99.8 3
  419.92 99.7 3
  462.04 895.9 25
  479.54 1171.3 33
  480.17 8728.3 247
  510.02 263.1 7
  528.05 499.7 14
//