MassBank Record: UT003169



 Phosphatidylserine 18:0-20:2; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 35.65; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT003169
RECORD_TITLE: Phosphatidylserine 18:0-20:2; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 35.65; Exp: 3
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$NAME: Phosphatidylserine 18:0-20:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C45H84NO9P CH$EXACT_MASS: 813.58837 CH$SMILES: C(OC(CCCCCCCCCCCCCCCCC)=O)C(COP(O)(=O)OCC(N)C(C)=O)OC(=O)CCC=CCC=CCCCCCCCCCCCC CH$IUPAC: InChI=1S/C45H84NO9P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-45(49)55-42(39-53-56(50,51)54-40-43(46)41(3)47)38-52-44(48)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h25,27,31,33,42-43H,4-24,26,28-30,32,34-40,46H2,1-3H3,(H,50,51)/b27-25-,33-31- 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 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 35.08 min (in paper: 35.7 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$FOCUSED_ION: PRECURSOR_M/Z 814.56/727.18 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-Ser]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-05o9-0043900000-80018fce074b95cc1c25 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 437.05 1 [lyso PS(18:0,-)]- 437.2668152129 -495 C21H42O7P- 419.08 1 [lyso PS(18:0,-)-H2O]- 419.2562505266 -419 C21H40O6P- 417.15 1 [lyso PS(-,20:2)-CO2]- 417.2769859687 -303 C22H42O5P- 307.19 1 [fa(20:2)-H]- 307.2637053677 -239 C20H35O2- 283.29 1 [fa(18:0)-H]- 283.2637053677 93 C18H35O2- PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 281.11 30.3 277 283.29 95.7 875 307.19 82.4 754 309.05 8.1 74 417.15 14.6 134 419.08 109.2 999 422.20 6.4 59 435.05 21.2 194 437.05 80.0 732 440.76 4.7 43 444.92 26.9 246 463.05 5.8 53 //