ACCESSION: MSBNK-Chubu_Univ-UT001328
RECORD_TITLE: Phosphatidylcholine alkenyl 16:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 30.98; 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$NAME: Phosphatidylcholine alkenyl 16:0-16:0
CH$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: 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$CHROMATOGRAPHY: RETENTION_TIME 30.99 min (in paper: 30.9 min)
AC$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$SPLASH: splash10-0fvi-0038900400-f916e1773ef5523d1612
PK$ANNOTATION: m/z num type mass error(ppm) formula
  446.34 1 [lyso_PC(alkenyl-16:0,-)-H2O]- 446.3035350702 82 C23H45NO5P-
  464.20 1 [lyso_PC(alkenyl-16:0,-)]- 464.3140997565 -245 C23H47NO6P-
  702.25 1 [PC(alkenyl-16:0,16:0)-CH3]- 702.5437653416 -417 C39H77NO7P-
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  227.30 12.7 3
  228.96 96.7 23
  230.86 9.0 2
  232.27 20.1 5
  241.09 19.5 5
  249.13 41.2 10
  250.02 12.9 3
  251.14 28.4 7
  271.20 19.9 5
  281.36 74.7 17
  283.12 2230.6 521
  284.18 108.4 25
  285.00 374.4 87
  286.04 12.0 3
  289.09 11.3 3
  291.21 9.0 2
  309.35 34.7 8
  311.09 9.8 2
  327.04 3498.5 817
  328.14 617.1 144
  329.08 2797.8 654
  329.95 265.3 62
  330.67 25.8 6
  357.01 24.8 6
  403.12 37.6 9
  405.07 50.1 12
  446.34 197.4 46
  447.19 39.5 9
  448.23 623.3 146
  449.21 14.5 3
  464.20 1350.6 316
  465.27 216.8 51
  466.17 4275.7 999
  467.25 606.3 142
  513.38 26.2 6
  631.13 8.2 2
  688.13 9.8 2
  702.25 3749.7 876
  712.84 11.4 3
//