MassBank Record: UT001988



 Phosphatidylserine 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.47; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001988
RECORD_TITLE: Phosphatidylserine 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.47; Exp: 2
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylserine 16:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C42H74NO10P CH$EXACT_MASS: 783.50503 CH$SMILES: C(N)(C(O)=O)COP(OCC(COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)(O)=O CH$IUPAC: InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,38-39H,3-12,14,16-17,20-21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b15-13-,19-18-,24-22-,30-28- 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 19.48 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$FOCUSED_ION: PRECURSOR_M/Z 782.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00di-0019103000-b84a9e5d4bccc2b28a90 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 409.14 1 [lyso PS(16:0,-)]- 409.2355150845 -232 C19H38O7P- 391.07 1 [lyso PS(16:0,-)-H2O]- 391.2249503982 -395 C19H36O6P- 255.04 1 [fa(16:0)-H]- 255.2324052393 -753 C16H31O2- PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 255.04 33.3 19 263.25 6.9 4 281.10 261.7 151 282.23 127.8 74 302.70 12.7 7 304.13 11.5 7 321.08 1730.1 999 322.05 214.9 124 391.07 115.2 67 409.14 19.2 11 419.20 16.5 10 438.91 20.3 12 460.13 8.5 5 469.48 12.4 7 478.15 235.7 136 479.17 41.1 24 480.50 7.6 4 518.22 35.4 20 519.29 8.1 5 695.10 564.2 326 696.15 190.2 110 709.11 22.3 13 //