ACCESSION: MSBNK-Chubu_Univ-UT002496
RECORD_TITLE: Phosphatidylcholine 16:1-18:2; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 13.30; 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$NAME: Phosphatidylcholine 16:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₂H₇₈NO₈P
CH$EXACT_MASS: 755.54650
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.51 min (in paper: 13.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 814.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0006-0000000900-a432efc2bba20a29580a
PK$ANNOTATION: m/z num type mass error(ppm) formula
  253.20 1 [fa(16:1)-H]- 253.2167551751 -65 C16H29O2-
  279.05 1 [fa(18:2)-H]- 279.2324052393 -652 C18H31O2-
  460.01 1 [lyso_PC(16:1,-)-H2O]- 460.2827996281 -592 C23H43NO6P-
  486.08 1 [lyso_PC(-,18:2)-H2O]- 486.2984496923 -448 C25H45NO6P-
  740.78 1 [PC(16:1,18:2)-CH3]- 740.5230298995 347 C41H75NO8P-
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  253.20 54.8 3
  255.23 22.3 1
  279.05 119.7 6
  282.85 24.4 1
  284.17 10.8 1
  305.28 36.3 2
  306.33 6.1 1
  326.97 62.5 3
  328.29 25.7 1
  460.01 5.5 1
  477.91 11.8 1
  486.08 17.0 1
  502.32 13.6 1
  503.02 25.1 1
  505.17 60.3 3
  525.12 13.3 1
  559.08 19.9 1
  576.79 37.0 2
  577.49 11.9 1
  652.74 12.9 1
  727.40 12.5 1
  740.11 20240.0 999
  740.78 66.2 3
  753.56 5.5 1
  755.06 92.2 5
  764.23 34.6 2
  796.94 39.6 2
//