MassBank Record: UT001252



 Phosphatidylserine 18:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 34.12; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001252
RECORD_TITLE: Phosphatidylserine 18:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 34.12; Exp: 1
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$NAME: Phosphatidylserine 18:0-20:3 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C44H80NO10P CH$EXACT_MASS: 813.55198 CH$SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O CH$IUPAC: InChI=1S/C44H80NO10P/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/h19-20,24,26,30,32,40-41H,3-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b20-19-,26-24-,32-30- 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$SAMPLE: liver
AC$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 34.39 min (in paper: 34.1 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$FOCUSED_ION: PRECURSOR_M/Z 812.58 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-002b-0029100500-100e7bdad1f9ae064711 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 437.24 1 [lyso PS(18:0,-)]- 437.2668152129 -60 C21H42O7P- 283.16 1 [fa(18:0)-H]- 283.2637053677 -365 C18H35O2- PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 233.06 10.1 12 283.16 219.5 262 283.97 5.3 6 322.00 9.7 12 327.97 11.7 14 349.10 836.2 999 350.25 134.7 161 418.84 40.6 49 419.96 21.9 26 437.24 6.7 8 439.99 10.8 13 480.08 87.4 104 480.98 20.1 24 701.24 11.6 14 724.12 76.5 91 725.14 315.7 377 726.04 123.5 148 730.37 5.5 7 752.38 21.3 25 780.11 15.7 19 792.15 7.8 9 797.49 10.1 12 //