MassBank Record: UT002797



 Phosphatidylcholine alkenyl 16:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 30.98; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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. J Chromatogr A (2010), doi:10.1016/j.chroma.2010.04.034 (in press)

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$LINK: CAS 115724-39-5 SP$SCIENTIFIC_NAME: Mus musculus SP$NAME: mouse SP$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 ) 732.79 1 [PC(alkenyl-16:0,16:0)+CH3COO-CO2]- 732.5907155342 272 C41H83NO7P- 702.84 1 [PC(alkenyl-16:0,16:0)-CH3]- 702.5437653416 422 C39H77NO7P- 464.09 1 [lyso PC(alkenyl-16:0,-)]- 464.3140997565 -482 C23H47NO6P- 446.28 1 [lyso PC(alkenyl-16:0,-)-H2O]- 446.3035350702 -52 C23H45NO5P- 255.23 1 [fa(16:0)-H]- 255.2324052393 -8 C16H31O2- 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 //