MassBank Record: UT001000



 Phosphatidylcholine 14:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.53; Exp: 1 
Mass Spectrum
Chemical Structure

ACCESSION: UT001000
RECORD_TITLE: Phosphatidylcholine 14:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.53; 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. J Chromatogr A (2010), doi:10.1016/j.chroma.2010.04.034 (in press)

CH$NAME: Phosphatidylcholine 14:0-16:0 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C38H76NO8P CH$EXACT_MASS: 705.53085 CH$SMILES: [O-1]P(=O)(OCC(OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)OCC[N+1](C)(C)C CH$IUPAC: InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3
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$SAMPLE: liver
AC$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 19.28 min (in paper: 19.5 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$FOCUSED_ION: PRECURSOR_M/Z 764.52 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0fbc-0049204100-474e1bf4468945ce686d PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 764.45 1 [PC(14:0,16:0)+CH3COO]- 764.5441592721 -122 C40H79NO10P- 672.68 1 [PC(14:0,16:0)-CH3-H2O]- 672.496815149 272 C37H71NO7P- 452.10 1 [lyso PC(14:0,-)]- 452.2777142502 -392 C21H43NO7P- 255.10 1 [fa(16:0)-H]- 255.2324052393 -518 C16H31O2- 227.02 1 [fa(14:0)-H]- 227.2011051109 -796 C14H27O2- PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 227.02 6.1 2 231.13 7.2 2 251.02 42.3 12 255.10 1368.4 389 256.03 173.8 49 257.22 20.3 6 259.21 75.1 21 273.11 7.2 2 281.07 585.4 167 282.12 66.0 19 283.27 86.5 25 284.50 17.4 5 285.18 347.8 99 301.27 9.5 3 303.16 1141.4 325 304.23 45.1 13 311.27 6.7 2 312.40 4.6 1 326.97 84.4 24 328.27 203.5 58 329.11 3511.1 999 330.10 382.1 109 371.43 7.8 2 402.03 16.3 5 431.49 7.3 2 433.93 32.3 9 434.68 21.5 6 452.10 811.5 231 453.02 90.2 26 460.32 14.4 4 478.05 268.6 76 482.70 19.7 6 496.09 47.4 13 497.05 29.3 8 499.89 9.5 3 508.16 46.3 13 509.19 8.4 2 525.93 55.9 16 645.07 10.2 3 672.68 34.4 10 690.15 2659.3 757 690.85 8.2 2 700.65 11.8 3 704.86 10.6 3 764.45 798.1 227 765.40 160.5 46 //