MassBank Record: UT001712



 Phosphatidylserine 18:0-20:1 / 18:1-20:0; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 43.92; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001712
RECORD_TITLE: Phosphatidylserine 18:0-20:1 / 18:1-20:0; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 43.92; 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$NAME: Phosphatidylserine 18:0-20:1 / 18:1-20:0 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C88H168N2O20P2 CH$EXACT_MASS: 1635.16657 CH$SMILES: P(OCC(N)C(O)=O)(O)(=O)OCC(COC(CCC=CCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/2C44H84NO10P/c2*1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h30,32,40-41H,3-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51);29,31,40-41H,3-28,30,32-39,45H2,1-2H3,(H,48,49)(H,50,51)/b32-30-;31-29- 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 MS3 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 44.01 min (in paper: 43.9 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$FOCUSED_ION: PRECURSOR_M/Z 816.58/729.13 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-Ser]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00lr-0053900000-0d7d6ea707c74d6b45b8 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 465.20 1 [lyso PS(-,20:0)]- 465.2981153413 -210 C23H46O7P- 462.99 1 [lyso PS(-,20:1)]- 463.2824652771 -630 C23H44O7P- 447.16 1 [lyso PS(-,20:0)-H2O]- 447.287550655 -284 C23H44O6P- 445.06 1 [lyso PS(-,20:1)-H2O]- 445.2719005908 -475 C23H42O6P- 437.04 1 [lyso PS(18:0,-)]- 437.2668152129 -518 C21H42O7P- 435.07 1 [lyso PS(18:1,-)]- 435.2511651487 -415 C21H40O7P- 419.07 2 [lyso PS(-,20:1)-CO2]- 419.2926360329 -530 C22H44O5P- [lyso PS(18:0,-)-H2O]- 419.2562505266 -443 C21H40O6P- 417.21 1 [lyso PS(18:1,-)-H2O]- 417.2406004624 -72 C21H38O6P- 311.18 1 [fa(20:0)-H]- 311.2950054961 -368 C20H39O2- 309.11 1 [fa(20:1)-H]- 309.2793554319 -547 C20H37O2- 283.21 1 [fa(18:0)-H]- 283.2637053677 -189 C18H35O2- 281.13 1 [fa(18:1)-H]- 281.2480553035 -419 C18H33O2- PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 281.13 54.3 60 283.21 911.5 999 309.11 396.2 434 311.18 161.4 177 417.21 33.4 37 419.07 784.4 860 419.94 25.7 28 435.07 10.8 12 437.04 285.1 312 445.06 244.5 268 447.16 186.6 205 462.99 11.9 13 465.20 60.7 67 //