MassBank Record: UT002970



 Phosphatidylserine 18:1-22:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 51.49; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002970
RECORD_TITLE: Phosphatidylserine 18:1-22:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 51.49; 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$NAME: Phosphatidylserine 18:1-22:0 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C46H88NO10P CH$EXACT_MASS: 845.61458 CH$SMILES: NC(COP(OCC(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)(O)=O)C(O)=O CH$IUPAC: InChI=1S/C46H88NO10P/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/h31,33,42-43H,3-30,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b33-31- 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 51.64 min (in paper: 51.5 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$FOCUSED_ION: PRECURSOR_M/Z 844.61 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0000100900-3c70f61659ff904866a9 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 800.68 2 [PS(18:1,22:0)-H-CO2]- 800.6169302847 79 C45H87NO8P- [PS(20:0,20:1)-H-CO2]- 800.6169302847 79 C45H87NO8P- 493.03 1 [lyso PS(-,22:0)]- 493.3294154697 -606 C25H50O7P- 475.25 1 [lyso PS(-,22:0)-H2O]- 475.3188507834 -144 C25H48O6P- 447.09 1 [lyso PS(20:0,-)-H2O]- 447.287550655 -441 C23H44O6P- 417.30 1 [lyso PS(18:1,-)-H2O]- 417.2406004624 142 C21H38O6P- 339.37 1 [fa(22:0)-H]- 339.3263056245 129 C22H43O2- 281.11 1 [fa(18:1)-H]- 281.2480553035 -490 C18H33O2- PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 281.11 8.1 8 283.21 14.9 15 339.37 39.7 40 340.12 9.2 9 367.56 15.6 16 403.15 13.8 14 417.30 5.8 6 444.92 40.7 41 447.09 8.8 9 473.06 7.0 7 475.25 129.4 132 476.25 9.8 10 493.03 18.0 18 493.82 8.1 8 516.05 5.8 6 680.97 15.4 16 691.76 8.9 9 704.13 5.3 5 757.25 982.2 999 758.30 163.4 166 762.64 41.0 42 770.17 17.8 18 772.40 18.3 19 780.83 15.7 16 800.68 14.3 15 //