MassBank Record: UT002240



 Phosphatidylserine 18:1-18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 31.36; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002240
RECORD_TITLE: Phosphatidylserine 18:1-18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 31.36; Exp: 2
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 31.49 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-0000100900-7ddefee94c1e60b2c484 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 437.12 1 [lyso PS(-,18:0)]- 437.2668152129 -335 C21H42O7P- 435.21 1 [lyso PS(18:1,-)]- 435.2511651487 -94 C21H40O7P- 419.08 2 [lyso PS(-,18:0)-H2O]- 419.2562505266 -419 C21H40O6P- [lyso PS(-,20:1)-CO2]- 419.2926360329 -506 C22H44O5P- 417.06 1 [lyso PS(18:1,-)-H2O]- 417.2406004624 -432 C21H38O6P- 283.11 1 [fa(18:0)-H]- 283.2637053677 -542 C18H35O2- 281.19 1 [fa(18:1)-H]- 281.2480553035 -205 C18H33O2- PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 269.25 7.7 1 281.19 950.0 24 283.11 1506.3 38 284.23 255.6 7 327.32 13.1 1 390.88 14.4 1 417.06 1460.8 37 418.46 743.3 19 419.08 4287.6 110 420.05 581.2 15 435.21 145.4 4 437.12 930.6 24 438.10 137.9 4 521.96 19.6 1 524.10 31.0 1 525.31 9.3 1 547.73 25.3 1 680.95 44.3 1 687.05 8.3 1 699.40 24.4 1 701.12 39089.3 999 702.14 6885.1 176 702.78 69.8 2 729.47 16.2 1 730.15 21.2 1 759.56 11.2 1 //