MassBank Record: UT003013

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Phosphatidylcholine 17:0-20:3; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 24.99; Exp: 3

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

ACCESSION: UT003013
RECORD_TITLE: Phosphatidylcholine 17:0-20:3; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 24.99; 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$NAME: Phosphatidylcholine 17:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C45H84NO8P
CH$EXACT_MASS: 797.59346000000005005858838558197021484375
CH$SMILES: C(CCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h22-23,26,28,32,34,43H,6-21,24-25,27,29-31,33,35-42H2,1-5H3/b23-22-,28-26-,34-32-
CH$LINK: INCHIKEY WONILIINQKCSNA-XXLZVXFVSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 24.83 min (in paper: 25 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 856.61/782.23
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0029000000-550e13895caa8e69998a
PK$ANNOTATION: 530.39 1 [lyso_PC(-,20:3)]- 530.3246644428 123 C27H49NO7P-
  269.22 1 [fa(17:0)-H]- 269.2480553035 -103 C17H33O2-
  305.21 1 [fa(20:3)-H]- 305.2480553035 -124 C20H33O2-
  476.23 1 [lyso_PC(17:0,-)-H2O]- 476.3140997565 -176 C24H47NO6P-
  494.25 1 [lyso_PC(17:0,-)]- 494.3246644428 -150 C24H49NO7P-
  512.20 1 [lyso_PC(-,20:3)-H2O]- 512.3140997565 -222 C27H47NO6P-
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  269.22 129.8 294
  305.21 440.7 999
  306.27 10.9 25
  476.23 6.4 15
  494.25 32.8 74
  512.20 20.4 46
  530.39 13.2 30
//