ACCESSION: MSBNK-Chubu_Univ-UT002398
RECORD_TITLE: Phosphatidylcholine 16:0-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 19.79; 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$NAME: Phosphatidylcholine 16:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₂H₈₀NO₈P
CH$EXACT_MASS: 757.56216
CH$SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[N+1](C)(C)C
CH$IUPAC: InChI=1S/C42H80NO8P/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/h23,25,29,31,40H,6-22,24,26-28,30,32-39H2,1-5H3/b25-23-,31-29-
CH$LINK: INCHIKEY PWJTWIQVMHNOLN-WGPKDLKGSA-N
SP$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: 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$CHROMATOGRAPHY: RETENTION_TIME 19.81 min (in paper: 19.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 816.58/742.12
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-056r-0090100000-fb4a3f42a9b36c372907
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.03 1 [fa(16:0)-H]- 255.2324052393 -792 C16H31O2-
  279.04 1 [fa(18:2)-H]- 279.2324052393 -688 C18H31O2-
  480.12 1 [lyso_PC(16:0,-)]- 480.3090143786 -393 C23H47NO7P-
  486.59 1 [lyso_PC(-,18:2)-H2O]- 486.2984496923 600 C25H45NO6P-
  504.15 1 [lyso_PC(-,18:2)]- 504.3090143786 -314 C25H47NO7P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  223.93 87.7 4
  237.30 27.0 1
  253.06 89.3 4
  255.03 11749.8 545
  255.75 11.0 1
  261.04 51.6 2
  279.04 21519.4 999
  279.68 71.4 3
  281.18 104.0 5
  414.80 65.6 3
  461.97 335.8 16
  480.12 3149.0 146
  485.90 235.1 11
  486.59 42.2 2
  504.15 1370.4 64
  505.95 61.5 3
//