MassBank Record: UT001250



 Phosphatidylserine 18:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 36.79; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001250
RECORD_TITLE: Phosphatidylserine 18:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 36.79; 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$NAME: Phosphatidylserine 18:0-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C42H80NO10P CH$EXACT_MASS: 789.55198 CH$SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(OCC(N)C(O)=O)(O)=O)OC(CCC=CCCCCCCCCCCCCC)=O)=O CH$IUPAC: InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,38-39H,3-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b30-28- 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 37.25 min (in paper: 36.8 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$FOCUSED_ION: PRECURSOR_M/Z 788.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0000100900-549e6996643dc56828a5 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 437.09 1 [lyso PS(18:0,-)]- 437.2668152129 -403 C21H42O7P- 419.22 1 [lyso PS(18:0,-)-H2O]- 419.2562505266 -85 C21H40O6P- 417.03 1 [lyso PS(-,18:1)-H2O]- 417.2406004624 -504 C21H38O6P- 283.30 1 [fa(18:0)-H]- 283.2637053677 128 C18H35O2- 281.27 1 [fa(18:1)-H]- 281.2480553035 78 C18H33O2- PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 281.27 8.2 11 283.30 8.6 11 413.64 6.9 9 417.03 10.8 14 419.22 61.3 79 437.09 25.7 33 452.11 12.0 15 680.76 16.9 22 701.10 777.4 999 702.06 240.4 309 702.68 14.3 18 706.73 10.5 13 //