ACCESSION: MSBNK-Chubu_Univ-UT001619
RECORD_TITLE: Phosphatidylserine 18:0-20:5; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 20.89; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
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. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034
COMMENT: PRECURSOR_TYPE [M-H]-/[M-Ser]-
CH$NAME: Phosphatidylserine 18:0-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C45H78NO9P
CH$EXACT_MASS: 807.54142
CH$SMILES: C(N)(C(C)=O)COP(O)(=O)OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O
CH$IUPAC: InChI=1S/C45H78NO9P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-45(49)55-42(39-53-56(50,51)54-40-43(46)41(3)47)38-52-44(48)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h8,10,14,16,20-21,25,27,31,33,42-43H,4-7,9,11-13,15,17-19,22-24,26,28-30,32,34-40,46H2,1-3H3,(H,50,51)/b10-8-,16-14-,21-20-,27-25-,33-31-
CH$LINK: INCHIKEY
APKRXSJWVBFXCI-SQEBLUTFSA-N
SP$SCIENTIFIC_NAME: Mus musculus
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 MS3
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 20.36 min (in paper: 20.9 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$FOCUSED_ION: PRECURSOR_M/Z 808.51/721.08
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-015i-0051900000-469561a8afae441b338e
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.48 1 [fa(20:5)-H-CO2]- 257.2269259309 984 C19H29-
283.10 1 [fa(18:0)-H]- 283.2637053677 -577 C18H35O2-
301.19 1 [fa(20:5)-H]- 301.2167551751 -88 C20H29O2-
419.00 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -610 C21H40O6P-
437.07 2 [lyso_PS(-,20:5)-H2O]- 437.209300334 -318 C23H34O6P-
437.07 2 [lyso_PS(18:0,-)]- 437.2668152129 -449 C21H42O7P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
254.99 39.7 219
257.48 10.5 58
280.99 9.6 53
283.10 181.3 999
301.19 26.8 148
391.21 21.7 120
409.30 7.7 42
410.11 22.7 125
417.09 28.4 156
419.00 174.4 961
437.07 173.3 955
464.77 19.5 107
//
