MassBank Record: UT003002

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Phosphatidylcholine 16:0-22:5; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 18.61; Exp: 3

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

ACCESSION: UT003002
RECORD_TITLE: Phosphatidylcholine 16:0-22:5; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 18.61; 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$NAME: Phosphatidylcholine 16:0-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C46H82NO8P
CH$EXACT_MASS: 807.577809999999999490682967007160186767578125
CH$SMILES: C(CC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC)=CCC=CCC=CCCCCC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,33,35,44H,6-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-,35-33-
CH$LINK: CAS 202647-91-4
CH$LINK: INCHIKEY MWXAIAMSOXOQJK-TZCDOOIHSA-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$CHROMATOGRAPHY: RETENTION_TIME 18.51 min (in paper: 18.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 866.59/792.23
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0049100000-37dab2f75b95637ce113
PK$ANNOTATION: 554.04 1 [lyso_PC(-,22:5)]- 554.3246644428 -513 C29H49NO7P-
  255.14 1 [fa(16:0)-H]- 255.2324052393 -361 C16H31O2-
  285.12 1 [fa(22:5)-H-CO2]- 285.2582260593 -484 C21H33-
  329.03 1 [fa(22:5)-H]- 329.2480553035 -661 C22H33O2-
  480.15 1 [lyso_PC(16:0,-)]- 480.3090143786 -330 C23H47NO7P-
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  251.07 12.1 20
  255.14 223.0 370
  281.04 22.1 37
  285.12 42.7 71
  303.19 13.9 23
  329.03 602.1 999
  480.15 126.4 210
  554.04 16.8 28
//