ACCESSION: MSBNK-Chubu_Univ-UT002797
RECORD_TITLE: Phosphatidylcholine alkenyl 16:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 30.98; 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: 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$CHROMATOGRAPHY: RETENTION_TIME 31.11 min (in paper: 30.9 min)
AC$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$SPLASH: splash10-00or-0039800300-d0c2a0923f917d3596a1
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.23 1 [fa(16:0)-H]- 255.2324052393 -8 C16H31O2-
  446.28 1 [lyso_PC(alkenyl-16:0,-)-H2O]- 446.3035350702 -52 C23H45NO5P-
  464.09 1 [lyso_PC(alkenyl-16:0,-)]- 464.3140997565 -482 C23H47NO6P-
  702.84 1 [PC(alkenyl-16:0,16:0)-CH3]- 702.5437653416 422 C39H77NO7P-
  732.79 1 [PC(alkenyl-16:0,16:0)+CH3COO-CO2]- 732.5907155342 272 C41H83NO7P-
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  228.97 103.8 28
  231.11 30.2 8
  249.13 47.6 13
  251.04 63.2 17
  255.23 34.8 9
  256.74 13.2 4
  259.16 7.2 2
  281.30 49.5 13
  283.10 1911.1 514
  284.22 205.8 55
  285.16 357.2 96
  286.33 38.2 10
  303.51 7.6 2
  307.26 18.6 5
  311.27 23.8 6
  327.09 3639.4 979
  328.51 951.0 256
  329.13 3044.5 819
  330.20 261.8 70
  403.23 13.7 4
  404.37 7.0 2
  405.01 53.8 14
  406.16 9.9 3
  446.28 312.3 84
  447.16 6.4 2
  448.20 433.4 117
  449.29 49.4 13
  464.09 1742.5 469
  465.58 566.2 152
  466.18 3713.9 999
  467.26 297.3 80
  491.24 13.3 4
  581.11 7.0 2
  626.81 8.9 2
  688.33 47.4 13
  689.18 44.6 12
  690.26 14.4 4
  692.73 7.3 2
  702.15 3378.7 909
  702.84 7.6 2
  712.75 18.4 5
  717.06 18.2 5
  732.79 56.9 15
  740.04 27.6 7
  744.32 7.0 2
//