ACCESSION: MSBNK-Chubu_Univ-UT001279
RECORD_TITLE: Phosphatidylcholine 12:0-16:0 / 14:0-14:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 12.79; 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$NAME: Phosphatidylcholine 12:0-16:0 / 14:0-14:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₇₂H₁₄₄N₂O₁₆P₂
CH$EXACT_MASS: 1354.99911
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/2C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-20-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h2*34H,6-33H2,1-5H3
CH$LINK: CAS 87728-56-1 18656-38-7
CH$LINK: INCHIKEY BAKNWIAUPJAUFZ-UHFFFAOYSA-N
CH$LINK: LIPIDBANK PGP2013
CH$LINK: PUBCHEM CID:132993534
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: brain

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$CHROMATOGRAPHY: RETENTION_TIME 13.09 min (in paper: 12.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 736.48
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0w29-0055109000-01779e8401a3e8627eb2
PK$ANNOTATION: m/z num type mass error(ppm) formula
  662.28 2 [PC(12:0,16:0)-CH3]- 662.4760797069 -295 C35H69NO8P-
  662.28 2 [PC(14:0,14:0)-CH3]- 662.4760797069 -295 C35H69NO8P-
  692.78 2 [PC(12:0,16:0)+CH3COO-CO2]- 692.5230298995 371 C37H75NO8P-
  692.78 2 [PC(14:0,14:0)+CH3COO-CO2]- 692.5230298995 371 C37H75NO8P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  231.39 6.8 40
  253.05 95.5 563
  286.10 21.0 124
  303.08 79.6 469
  304.19 36.9 217
  327.01 6.3 37
  432.06 14.7 87
  498.92 22.4 132
  499.78 5.7 34
  661.41 6.9 41
  662.28 169.6 999
  677.07 16.0 94
  692.78 15.7 92
//