MassBank Record: UT001992



 Phosphatidylserine 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.22; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001992
RECORD_TITLE: Phosphatidylserine 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.22; 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$NAME: Phosphatidylserine 18:0-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C42H78NO10P CH$EXACT_MASS: 787.53633 CH$SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(OCC(N)C(O)=O)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C42H78NO10P/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/h22,24,28,30,38-39H,3-21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b24-22-,30-28- 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 27.86 min (in paper: 28.2 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$FOCUSED_ION: PRECURSOR_M/Z 786.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0002-0010209000-a403bfe76d14f49ed2a7 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 786.63 1 [PS(18:0,18:2)-H]- 786.5285092079 129 C42H77NO10P- 437.17 1 [lyso PS(18:0,-)]- 437.2668152129 -220 C21H42O7P- 419.03 1 [lyso PS(18:0,-)-H2O]- 419.2562505266 -539 C21H40O6P- 415.12 1 [lyso PS(-,18:2)-H2O]- 415.2249503982 -252 C21H36O6P- 283.13 1 [fa(18:0)-H]- 283.2637053677 -471 C18H35O2- 279.18 1 [fa(18:2)-H]- 279.2324052393 -187 C18H31O2- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 279.18 38.5 64 283.13 22.3 37 284.07 11.4 19 296.70 26.6 45 320.83 28.6 48 349.23 23.9 40 415.12 35.8 60 419.03 97.7 163 420.18 15.1 25 433.99 13.9 23 437.17 23.4 39 463.80 6.8 11 480.19 13.0 22 503.50 16.3 27 541.49 16.7 28 681.80 6.3 11 699.14 597.0 999 699.99 143.1 239 786.63 20.0 33 //