MassBank Record: UT002452



 Phosphatidylserine 18:0-20:1 / 18:1-20:0; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 43.92; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002452
RECORD_TITLE: Phosphatidylserine 18:0-20:1 / 18:1-20:0; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 43.92; Exp: 2
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 43.83 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$FOCUSED_ION: PRECURSOR_M/Z 816.57/729.15 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-Ser]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00lr-0042900000-20acce7820eac53f7a48 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 465.17 1 [lyso PS(-,20:0)]- 465.2981153413 -274 C23H46O7P- 447.15 1 [lyso PS(-,20:0)-H2O]- 447.287550655 -307 C23H44O6P- 445.09 1 [lyso PS(-,20:1)-H2O]- 445.2719005908 -408 C23H42O6P- 437.02 1 [lyso PS(18:0,-)]- 437.2668152129 -563 C21H42O7P- 419.12 2 [lyso PS(-,20:1)-CO2]- 419.2926360329 -411 C22H44O5P- [lyso PS(18:0,-)-H2O]- 419.2562505266 -324 C21H40O6P- 417.12 1 [lyso PS(18:1,-)-H2O]- 417.2406004624 -288 C21H38O6P- 311.12 1 [fa(20:0)-H]- 311.2950054961 -561 C20H39O2- 309.14 1 [fa(20:1)-H]- 309.2793554319 -450 C20H37O2- 283.12 1 [fa(18:0)-H]- 283.2637053677 -506 C18H35O2- 281.07 1 [fa(18:1)-H]- 281.2480553035 -632 C18H33O2- PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 281.07 14.3 12 283.12 1238.4 999 283.75 2.0 2 309.14 595.6 480 311.12 113.9 92 328.77 6.4 5 417.12 41.0 33 419.12 1066.8 861 437.02 416.6 336 438.04 6.9 6 445.09 418.5 338 447.15 193.8 156 462.95 39.1 32 465.17 76.2 61 475.35 11.5 9 //