ACCESSION: MSBNK-Chubu_Univ-UT001596
RECORD_TITLE: Phosphatidylcholine lyso 16:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 2.59; 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$NAME: Phosphatidylcholine lyso 16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Monoacylglycerophosphocholines
CH$FORMULA: C₂₄H₅₀NO₇P
CH$EXACT_MASS: 495.33249
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3
CH$LINK: CAS 117994-54-4
CH$LINK: INCHIKEY NEGQHKSYEYVFTD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9827122
SP$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.58 min (in paper: 2.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 554.54/480.05
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0090000000-d49dd036eaea982617ea
PK$ANNOTATION: m/z num type mass error(ppm) formula
  223.95 1 [lyso_PC(lyso,-)-H2O]- 224.0687841072 -529 C7H15NO5P-
  241.92 1 [lyso_PC(lyso,-)]- 242.0793487935 -657 C7H17NO6P-
  255.05 1 [fa(16:0)-H]- 255.2324052393 -714 C16H31O2-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  152.83 437.6 2
  167.90 282.9 1
  170.77 134.8 1
  210.29 51.4 1
  223.95 8180.0 30
  241.92 4807.3 18
  255.05 269460.8 999
  255.95 80.7 1
  314.67 52.9 1
  391.12 709.0 3
  408.96 40.8 1
//