MassBank Record: MSBNK-Chubu_Univ-UT002723
ACCESSION: MSBNK-Chubu_Univ-UT002723
RECORD_TITLE: Phosphatidylserine 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.22; Exp: 3
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. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034
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-
CH$LINK: INCHIKEY
VMDCGUSYZOIAGZ-JSCMVKKRSA-N
SP$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 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 27.66 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: splash10-0002-0050209200-401a8db21e32f1ff469a
PK$ANNOTATION: m/z num type mass error(ppm) formula
279.07 1 [fa(18:2)-H]- 279.2324052393 -581 C18H31O2-
283.25 1 [fa(18:0)-H]- 283.2637053677 -47 C18H35O2-
419.15 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -252 C21H40O6P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
279.07 155.9 467
279.87 30.4 91
283.25 50.2 150
308.02 15.9 48
419.15 65.4 196
420.07 20.1 60
523.36 13.7 41
669.26 32.8 98
690.75 4.0 12
699.13 333.8 999
700.16 108.7 325
744.72 12.0 36
//
system version 2.2.6-SNAPSHOT