MassBank Record: UT001542

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Phosphatidylcholine 16:1-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 13.30; Exp: 1

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

ACCESSION: UT001542
RECORD_TITLE: Phosphatidylcholine 16:1-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 13.30; Exp: 1
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$NAME: Phosphatidylcholine 16:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C42H78NO8P
CH$EXACT_MASS: 755.5465000000000372892827726900577545166015625
CH$SMILES: C(COP(OCC(COC(=O)CCC=CCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC)([O-1])=O)[N+1](C)(C)C
CH$IUPAC: InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h23,25,28-31,40H,6-22,24,26-27,32-39H2,1-5H3/b25-23-,30-28-,31-29-
CH$LINK: INCHIKEY XSSJXFBQZLYYFK-TVGXXSNYSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 13.49 min (in paper: 13.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 814.56/740.14
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0090100000-beec96f068573320ffd1
PK$ANNOTATION: 504.12 1 [lyso_PC(-,18:2)]- 504.3090143786 -374 C25H47NO7P-
  253.14 1 [fa(16:1)-H]- 253.2167551751 -302 C16H29O2-
  279.05 1 [fa(18:2)-H]- 279.2324052393 -652 C18H31O2-
  460.00 1 [lyso_PC(16:1,-)-H2O]- 460.2827996281 -613 C23H43NO6P-
  478.02 1 [lyso_PC(16:1,-)]- 478.2933643144 -571 C23H45NO7P-
  486.01 1 [lyso_PC(-,18:2)-H2O]- 486.2984496923 -592 C25H45NO6P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  224.08 8.7 1
  243.08 5.7 1
  253.14 2332.9 239
  261.11 12.3 1
  279.05 9758.3 999
  460.00 200.5 21
  478.02 1193.8 122
  478.68 7.1 1
  486.01 37.7 4
  503.40 20.7 2
  504.12 91.9 9
  669.20 13.0 1
//