ACCESSION: MSBNK-Chubu_Univ-UT001096
RECORD_TITLE: Phosphatidylcholine lyso alkyl 16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 3.33; 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$NAME: Phosphatidylcholine lyso alkyl 16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Monoalkylglycerophosphocholines
CH$FORMULA: C₂₄H₅₂NO₆P
CH$EXACT_MASS: 481.35322
CH$SMILES: CCCCCCCCCCCCCCCCOC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-24(22-26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3
CH$LINK: CAS 80714-45-0
CH$LINK: INCHIKEY RKKJZVVEVRCBJA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:24802196
SP$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$CHROMATOGRAPHY: RETENTION_TIME 3.28 min (in paper: 3.30(3.33) min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 540.37
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-014i-0000900000-05fbf828c6e6eca954d1
PK$ANNOTATION: m/z num type mass error(ppm) formula
  466.35 1 [PC(lyso,alkyl-16:0)-CH3]- 466.3297498207 43 C23H49NO6P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  294.99 7.7 6
  308.80 7.1 5
  441.92 8.8 6
  442.76 9.4 7
  457.33 11.1 8
  458.88 6.5 5
  465.72 45.3 33
  466.35 1390.0 999
  479.16 9.9 7
  480.06 11.4 8
  480.80 14.9 11
  482.05 17.9 13
//