MassBank Record: UT001503



 Phosphatidylserine 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.32; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001503
RECORD_TITLE: Phosphatidylserine 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.32; 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$NAME: Phosphatidylserine 18:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C42H78NO10P CH$EXACT_MASS: 787.53633 CH$SMILES: O(C(CCC=CCCCCCCCCCCCCC)=O)C(COC(CCC=CCCCCCCCCCCCCC)=O)COP(OCC(N)C(O)=O)(O)=O CH$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/h27-30,38-39H,3-26,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27-,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$SAMPLE: brain
AC$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 21.44 min (in paper: 21.3 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: splash10-0002-0000209200-c899d06444fd1ffc6f63 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 435.04 2 [lyso PS(-,18:1)]- 435.2511651487 -484 C21H40O7P- [lyso PS(18:1,-)]- 435.2511651487 -484 C21H40O7P- 416.99 2 [lyso PS(-,18:1)-H2O]- 417.2406004624 -600 C21H38O6P- [lyso PS(18:1,-)-H2O]- 417.2406004624 -600 C21H38O6P- 281.08 1 [fa(18:1)-H]- 281.2480553035 -597 C18H33O2- PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 271.33 5.7 1 281.08 1076.4 66 282.15 134.9 8 416.99 2994.2 183 418.06 226.6 14 422.90 34.5 2 435.04 370.1 23 436.31 56.1 3 522.08 65.9 4 557.36 5.7 1 653.50 9.7 1 699.11 16388.3 999 700.06 3680.3 224 700.88 9.9 1 715.04 10.7 1 //