ACCESSION: MSBNK-Chubu_Univ-UT001803
RECORD_TITLE: Phosphatidylcholine alkenyl 16:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 30.91; 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$NAME: Phosphatidylcholine alkenyl 16:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; 1Z-alkenyl,2-acylglycerophosphocholines
CH$FORMULA: C₄₀H₈₀NO₇P
CH$EXACT_MASS: 717.56724
CH$SMILES: C(CCCCCCCCCCCCC=COCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCCCCCCCCCCCCCC)C
CH$IUPAC: InChI=1S/C40H80NO7P/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/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32+
CH$LINK: CAS 115724-39-5
CH$LINK: INCHIKEY PEWXKAOBUSBJLD-LVYIWIAJSA-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$CHROMATOGRAPHY: RETENTION_TIME 30.82 min (in paper: 30.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 776.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0019500100-7cd08813b45a17cae7c8
PK$ANNOTATION: m/z num type mass error(ppm) formula
  446.17 1 [lyso_PC(alkenyl-16:0,-)-H2O]- 446.3035350702 -298 C23H45NO5P-
  464.12 1 [lyso_PC(alkenyl-16:0,-)]- 464.3140997565 -417 C23H47NO6P-
  702.84 1 [PC(alkenyl-16:0,16:0)-CH3]- 702.5437653416 422 C39H77NO7P-
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  228.97 16.9 6
  231.12 40.5 13
  251.00 15.3 5
  251.99 5.8 2
  268.37 8.7 3
  283.20 205.8 67
  284.14 50.5 17
  285.17 293.9 96
  286.22 49.5 16
  293.15 7.5 2
  327.18 370.5 121
  329.08 3053.7 999
  330.18 330.9 108
  331.14 5.7 2
  403.31 21.9 7
  446.17 209.0 68
  447.04 25.0 8
  447.94 44.7 15
  464.12 1316.6 431
  465.19 180.0 59
  466.17 476.9 156
  467.23 29.1 10
  508.30 12.4 4
  554.00 11.3 4
  661.80 19.7 6
  685.83 23.7 8
  702.19 715.0 234
  702.84 3.1 1
  712.79 17.0 6
//