ACCESSION: MSBNK-Chubu_Univ-UT001084
RECORD_TITLE: Phosphatidylcholine lyso 18:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 2.43; 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$NAME: Phosphatidylcholine lyso 18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Monoacylglycerophosphocholines
CH$FORMULA: C₂₆H₅₂NO₇P
CH$EXACT_MASS: 521.34814
CH$SMILES: P([O-1])(=O)(OCC[N+1](C)(C)C)OCC(CO)OC(=O)CCC=CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h17-18,25,28H,5-16,19-24H2,1-4H3/b18-17-
CH$LINK: INCHIKEY WZSWWJLIQCVBRG-ZCXUNETKSA-N
SP$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: liver

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$CHROMATOGRAPHY: RETENTION_TIME 2.31 min (in paper: 2.4 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 580.36
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0000090000-f60cd9a5c384b2a5273e
PK$ANNOTATION: m/z num type mass error(ppm) formula
  241.97 1 [lyso_PC(lyso,-)]- 242.0793487935 -451 C7H17NO6P-
  280.95 1 [fa(18:1)-H]- 281.2480553035 -1059 C18H33O2-
  506.05 1 [PC(lyso,18:1)-CH3]- 506.3246644428 -541 C25H49NO7P-
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  241.97 11.6 3
  280.95 13.8 4
  506.05 3854.9 999
  506.68 17.5 5
  518.20 4.9 1
  520.09 5.5 1
  521.01 6.6 2
  529.97 8.2 2
  537.26 11.1 3
//