MassBank Record: UT002244



 Phosphatidylserine 18:1-22:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 51.49; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002244
RECORD_TITLE: Phosphatidylserine 18:1-22:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 51.49; Exp: 2
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 51.32 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-0000100900-3749318b31fb20ea9980 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 844.60 2 [PS(18:1,22:0)-H]- 844.6067595289 -7 C46H87NO10P- [PS(20:0,20:1)-H]- 844.6067595289 -7 C46H87NO10P- 493.12 1 [lyso PS(-,22:0)]- 493.3294154697 -423 C25H50O7P- 475.20 1 [lyso PS(-,22:0)-H2O]- 475.3188507834 -249 C25H48O6P- 445.17 1 [lyso PS(-,20:1)-H2O]- 445.2719005908 -228 C23H42O6P- 435.26 1 [lyso PS(18:1,-)]- 435.2511651487 20 C21H40O7P- 417.23 1 [lyso PS(18:1,-)-H2O]- 417.2406004624 -24 C21H38O6P- 339.19 1 [fa(22:0)-H]- 339.3263056245 -401 C22H43O2- 311.58 1 [fa(20:0)-H]- 311.2950054961 916 C20H39O2- PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 282.36 3.6 4 311.58 27.1 30 337.32 7.1 8 339.19 80.0 90 340.14 10.4 12 417.23 7.2 8 418.96 19.5 22 431.15 5.9 7 435.26 4.8 5 445.17 8.7 10 446.98 17.0 19 474.04 19.5 22 475.20 153.6 172 476.20 6.5 7 481.71 5.3 6 493.12 5.9 7 757.12 892.5 999 758.16 196.9 220 780.78 55.5 62 784.18 15.1 17 844.60 22.4 25 //