MassBank Record: UT002727



 Phosphatidylserine 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.67; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002727
RECORD_TITLE: Phosphatidylserine 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.67; Exp: 3
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$NAME: Phosphatidylserine 18:0-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C46H78NO10P CH$EXACT_MASS: 835.53633 CH$SMILES: C(CCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCCCCCCC CH$IUPAC: InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- 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 21.52 min (in paper: 21.7 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$FOCUSED_ION: PRECURSOR_M/Z 834.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0002-0000100900-82d798d8a43a5cf73d9c PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 463.02 1 [lyso PS(-,22:6)-H2O]- 463.2249503982 -441 C25H36O6P- 437.06 2 [lyso PS(-,22:6)-CO2]- 437.2456858403 -424 C24H38O5P- [lyso PS(18:0,-)]- 437.2668152129 -472 C21H42O7P- 419.15 1 [lyso PS(18:0,-)-H2O]- 419.2562505266 -252 C21H40O6P- 283.23 2 [fa(18:0)-H]- 283.2637053677 -118 C18H35O2- [fa(22:6)-H-CO2]- 283.2425759951 -43 C21H31- PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 256.09 25.4 1 283.23 1044.0 49 326.90 81.0 4 328.28 17.3 1 419.15 3220.8 150 420.05 148.0 7 437.06 767.2 36 438.22 22.4 1 463.02 659.3 31 480.58 8.4 1 523.27 9.7 1 523.94 26.8 1 525.35 11.6 1 526.19 5.8 1 549.49 6.5 1 550.34 10.9 1 581.15 9.7 1 747.04 21468.7 999 748.08 743.1 35 757.97 12.8 1 759.17 14.8 1 776.10 28.8 1 776.87 17.9 1 801.48 8.5 1 814.69 28.9 1 //