ACCESSION: MSBNK-Chubu_Univ-UT001746
RECORD_TITLE: Phosphatidylcholine 15:0-22:6; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 13.58; Exp: 2
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$NAME: Phosphatidylcholine 15:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₅H₇₈NO₈P
CH$EXACT_MASS: 791.54650
CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O
CH$IUPAC: InChI=1S/C45H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26,28,32,34,43H,6-7,9,11-13,15,17-19,22,25,27,29-31,33,35-42H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,28-26-,34-32-
CH$LINK: INCHIKEY GEINPYKZLFHHIL-BDWYRQGHSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 13.54 min (in paper: 13.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 850.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0000000900-db2ca9e02504af454aa8
PK$ANNOTATION: m/z num type mass error(ppm) formula
  327.30 1 [fa(22:6)-H]- 327.2324052393 207 C22H31O2-
  776.72 1 [PC(15:0,22:6)-CH3]- 776.5230298995 254 C44H75NO8P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  311.16 10.7 3
  327.30 31.8 9
  446.89 10.9 3
  716.37 16.2 5
  731.02 18.5 5
  776.08 3501.2 999
  776.72 74.4 21
  778.71 33.1 9
  789.43 15.1 4
  790.19 14.0 4
  791.32 63.1 18
  792.32 20.5 6
//