MassBank Record: UT001500



 Phosphatidylserine 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.52; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001500
RECORD_TITLE: Phosphatidylserine 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.52; 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$NAME: Phosphatidylserine 18:0-22:5 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C46H80NO10P CH$EXACT_MASS: 837.55198 CH$SMILES: C(CC=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCC(N)C(O)=O)=CCC=CCC=CCCCCC CH$IUPAC: InChI=1S/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,42-43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-,22-21-,28-26-,34-32- 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 27.46 min (in paper: 27.5 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$FOCUSED_ION: PRECURSOR_M/Z 836.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0002-0000100900-3ef683410eb1a0d3eb0e PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 836.30 1 [PS(18:0,22:5)-H]- 836.5441592721 -291 C46H79NO10P- 818.24 1 [PS(18:0,22:5)-H-H2O]- 818.5335945858 -358 C46H77NO9P- 464.98 1 [lyso PS(-,22:5)-H2O]- 465.2406004624 -559 C25H38O6P- 437.00 1 [lyso PS(18:0,-)]- 437.2668152129 -609 C21H42O7P- 419.14 1 [lyso PS(18:0,-)-H2O]- 419.2562505266 -276 C21H40O6P- 283.22 1 [fa(18:0)-H]- 283.2637053677 -153 C18H35O2- PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 241.02 8.6 4 283.22 116.5 51 284.13 90.0 40 284.91 10.8 5 327.15 5.3 2 328.91 6.9 3 330.14 9.7 4 391.04 6.9 3 419.14 365.9 161 420.03 9.6 4 437.00 84.2 37 463.96 26.5 12 464.98 82.5 36 524.20 29.6 13 552.09 5.2 2 593.21 11.4 5 598.48 7.5 3 717.10 22.1 10 718.58 7.5 3 721.65 6.5 3 732.39 31.3 14 747.28 36.0 16 749.09 2273.4 999 750.20 322.9 142 751.44 18.7 8 753.97 21.1 9 762.13 9.8 4 767.05 13.0 6 818.24 12.6 6 836.30 192.3 85 //