ACCESSION: MSBNK-Chubu_Univ-UT002802
RECORD_TITLE: Phosphatidylcholine alkyl 16:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 33.11; 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$NAME: Phosphatidylcholine alkyl 16:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; 1-alkyl,2-acylglycerophosphocholines
CH$FORMULA: C₄₀H₈₂NO₇P
CH$EXACT_MASS: 719.58289
CH$SMILES: C(CCCCCCCCCCCCCC)COCC(OC(CCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3
CH$LINK: CAS 64710-48-1
CH$LINK: INCHIKEY WOTHHEHCEYHCFE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10169139
SP$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$CHROMATOGRAPHY: RETENTION_TIME 33.35 min (in paper: 32.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 778.60
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0002100900-df5bc75d7da87419ac4b
PK$ANNOTATION: m/z num type mass error(ppm) formula
  436.29 1 [lyso_PC(-,16:0)-CO2]- 436.3191851344 -66 C22H47NO5P-
  448.43 1 [lyso_PC(alkyl-16:0,-)-H2O]- 448.3191851344 247 C23H47NO5P-
  462.53 1 [lyso_PC(-,16:0)-H2O]- 462.2984496923 501 C23H45NO6P-
  466.22 1 [lyso_PC(alkyl-16:0,-)]- 466.3297498207 -234 C23H49NO6P-
  704.84 1 [PC(alkyl-16:0,16:0)-CH3]- 704.5594154058 398 C39H79NO7P-
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  285.14 48.4 9
  286.04 90.5 18
  303.47 6.6 1
  307.20 8.4 2
  329.04 431.7 84
  329.99 354.6 69
  331.21 112.9 22
  359.13 661.4 129
  359.97 71.1 14
  360.71 6.5 1
  405.32 39.5 8
  418.07 34.5 7
  430.93 12.8 2
  436.29 107.3 21
  437.08 7.1 1
  446.49 5.4 1
  447.46 15.7 3
  448.43 33.9 7
  462.53 6.6 1
  464.25 103.0 20
  465.21 147.9 29
  466.22 169.7 33
  691.91 9.4 2
  694.93 10.0 2
  704.19 5117.7 999
  704.84 22.9 4
  718.98 15.9 3
//