MassBank Record: UT001502



 Phosphatidylserine 18:1-18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 31.36; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001502
RECORD_TITLE: Phosphatidylserine 18:1-18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 31.36; 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$NAME: Phosphatidylserine 18:1-18:0 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C42H80NO10P CH$EXACT_MASS: 789.55198 CH$SMILES: C(CCCCCCCCCCCCCC)CCC(OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(OCC(N)C(O)=O)(O)=O)=O CH$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/h27,29,38-39H,3-26,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27- 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 31.32 min (in paper: 31.4 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-0000100900-49d512b01f959df94f3c PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 437.20 1 [lyso PS(-,18:0)]- 437.2668152129 -152 C21H42O7P- 435.05 1 [lyso PS(18:1,-)]- 435.2511651487 -461 C21H40O7P- 419.04 2 [lyso PS(-,18:0)-H2O]- 419.2562505266 -515 C21H40O6P- [lyso PS(-,20:1)-CO2]- 419.2926360329 -602 C22H44O5P- 417.00 1 [lyso PS(18:1,-)-H2O]- 417.2406004624 -576 C21H38O6P- 391.32 2 [lyso PS(18:1,-)-CO2]- 391.2613359045 150 C20H40O5P- [lyso PS(16:0,-)-H2O]- 391.2249503982 243 C19H36O6P- 309.10 1 [fa(20:1)-H]- 309.2793554319 -579 C20H37O2- 283.18 1 [fa(18:0)-H]- 283.2637053677 -295 C18H35O2- 281.20 1 [fa(18:1)-H]- 281.2480553035 -170 C18H33O2- 255.19 1 [fa(16:0)-H]- 255.2324052393 -165 C16H31O2- PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 255.19 7.6 1 281.20 830.1 22 282.47 145.8 4 283.18 1448.1 38 284.23 57.8 2 309.10 14.5 1 391.32 13.2 1 405.32 20.6 1 417.00 1396.9 37 419.04 4968.8 131 420.15 383.6 10 435.05 96.6 3 437.20 791.7 21 438.09 32.5 1 524.06 49.2 1 673.83 14.6 1 680.68 32.1 1 701.05 37895.3 999 702.18 4409.4 116 727.98 13.3 1 745.93 18.8 1 770.05 15.6 1 //