ACCESSION: MSBNK-Chubu_Univ-UT001644
RECORD_TITLE: Phosphatidylcholine 12:0-16:0 / 14:0-14:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; 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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$FOCUSED_ION: PRECURSOR_M/Z 736.48/662.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a6r-0190200000-5b0b9990e8282d31b1ea
PK$ANNOTATION: m/z num type mass error(ppm) formula
  199.27 1 [fa(12:0)-H]- 199.1698049825 503 C12H23O2-
  227.18 1 [fa(14:0)-H]- 227.2011051109 -92 C14H27O2-
  255.18 1 [fa(16:0)-H]- 255.2324052393 -204 C16H31O2-
  424.01 1 [lyso_PC(12:0,-)]- 424.2464141218 -556 C19H39NO7P-
  452.03 2 [lyso_PC(-,14:0)]- 452.2777142502 -547 C21H43NO7P-
  452.03 2 [lyso_PC(14:0,-)]- 452.2777142502 -547 C21H43NO7P-
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  199.27 24.7 285
  227.18 50.6 584
  255.18 86.5 999
  424.01 16.4 189
  452.03 15.1 174
//