MassBank Record: UT001722



 Phosphatidylserine 18:1-22:0 / 20:0-20:1; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 51.49; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001722
RECORD_TITLE: Phosphatidylserine 18:1-22:0 / 20:0-20:1; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 51.49; 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$NAME: Phosphatidylserine 18:1-22:0 / 20:0-20:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C92H176N2O20P2 CH$EXACT_MASS: 1691.22917 CH$SMILES: C(CCC=CCCC(=O)OCC(COP(OCC(N)C(O)=O)(O)=O)OC(CCCCCCCCCCCCCCCCCCCCC)=O)CCCCCCCCCC CH$IUPAC: InChI=1S/2C46H88NO10P/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;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33,42-43H,3-30,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53);32,34,42-43H,3-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b33-31-;34-32- 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 51.58 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$FOCUSED_ION: PRECURSOR_M/Z 844.60/757.12 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-Ser]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0003900000-b5d46b09f81fbccffb4f PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 493.11 1 [lyso PS(-,22:0)]- 493.3294154697 -444 C25H50O7P- 475.15 1 [lyso PS(-,22:0)-H2O]- 475.3188507834 -354 C25H48O6P- 465.18 1 [lyso PS(20:0,-)]- 465.2981153413 -253 C23H46O7P- 447.12 1 [lyso PS(20:0,-)-H2O]- 447.287550655 -374 C23H44O6P- 419.52 1 [lyso PS(-,20:1)-CO2]- 419.2926360329 542 C22H44O5P- 339.28 1 [fa(22:0)-H]- 339.3263056245 -135 C22H43O2- 311.52 1 [fa(20:0)-H]- 311.2950054961 723 C20H39O2- 281.13 1 [fa(18:1)-H]- 281.2480553035 -419 C18H33O2- PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 281.13 22.3 92 283.44 9.2 38 311.52 28.9 119 339.28 91.7 378 416.91 16.9 70 419.52 12.1 50 447.12 8.1 33 465.18 15.1 62 475.15 242.4 999 493.11 59.4 245 //