ACCESSION: MSBNK-Chubu_Univ-UT002536
RECORD_TITLE: Phosphatidylcholine alkenyl 16:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 30.91; Exp: 3
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$CHROMATOGRAPHY: RETENTION_TIME 30.45 min (in paper: 30.9 min)
AC$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$SPLASH: splash10-0fvi-0038900500-45953bb4b778f78bb9b8
PK$ANNOTATION: m/z num type mass error(ppm) formula
  446.33 1 [lyso_PC(alkenyl-16:0,-)-H2O]- 446.3035350702 59 C23H45NO5P-
  464.34 1 [lyso_PC(alkenyl-16:0,-)]- 464.3140997565 56 C23H47NO6P-
  684.64 1 [PC(alkenyl-16:0,16:0)-CH3-H2O]- 684.5332006553 156 C39H75NO6P-
  702.76 1 [PC(alkenyl-16:0,16:0)-CH3]- 702.5437653416 308 C39H77NO7P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  254.70 8.7 16
  283.13 278.0 499
  284.02 37.8 68
  302.52 5.3 10
  304.30 5.3 10
  327.14 556.6 999
  328.12 49.8 89
  329.17 81.9 147
  330.21 6.4 11
  405.91 14.6 26
  418.84 4.2 8
  422.99 8.9 16
  446.33 13.4 24
  448.11 80.4 144
  449.21 7.0 13
  464.34 37.9 68
  466.18 524.5 941
  467.15 79.7 143
  537.08 18.1 32
  684.64 7.7 14
  694.76 9.8 18
  700.51 7.0 13
  702.13 436.9 784
  702.76 7.5 13
  715.76 18.0 32
//