MassBank Record: UT002960



 Phosphatidylserine 18:0-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 43.92; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002960
RECORD_TITLE: Phosphatidylserine 18:0-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 43.92; 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$NAME: Phosphatidylserine 18:0-20:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C44H84NO10P CH$EXACT_MASS: 817.58328 CH$SMILES: C(CCCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC(C(O)=O)N)(O)=O)OC(=O)CCC=CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(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)/b32-30- 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 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 44.00 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$FOCUSED_ION: PRECURSOR_M/Z 816.58 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0000100900-0f04898378757e53797b PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 463.26 1 [lyso PS(-,20:1)]- 463.2824652771 -47 C23H44O7P- 447.19 1 [lyso PS(-,20:0)-H2O]- 447.287550655 -217 C23H44O6P- 445.09 1 [lyso PS(-,20:1)-H2O]- 445.2719005908 -408 C23H42O6P- 437.18 1 [lyso PS(18:0,-)]- 437.2668152129 -198 C21H42O7P- 419.05 2 [lyso PS(-,20:1)-CO2]- 419.2926360329 -578 C22H44O5P- [lyso PS(18:0,-)-H2O]- 419.2562505266 -491 C21H40O6P- 417.05 1 [lyso PS(18:1,-)-H2O]- 417.2406004624 -456 C21H38O6P- 311.56 1 [fa(20:0)-H]- 311.2950054961 851 C20H39O2- 309.15 1 [fa(20:1)-H]- 309.2793554319 -417 C20H37O2- 281.27 1 [fa(18:1)-H]- 281.2480553035 78 C18H33O2- PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 281.27 30.2 7 282.94 151.2 33 284.25 23.0 5 309.15 127.2 27 309.84 12.9 3 310.64 13.4 3 311.56 16.9 4 312.22 7.8 2 417.05 70.4 15 417.87 10.0 2 419.05 486.5 105 420.15 169.1 36 437.18 111.3 24 445.09 216.4 47 447.19 136.6 29 448.19 34.6 7 463.26 8.9 2 466.29 11.7 3 522.11 11.2 2 628.78 13.4 3 630.62 17.4 4 729.10 4637.2 999 730.09 1548.8 334 730.78 19.0 4 742.20 32.6 7 755.02 8.4 2 756.26 5.6 1 773.68 12.9 3 777.95 15.1 3 780.87 6.1 1 817.95 9.5 2 //