MassBank Record: MSBNK-Chubu_Univ-UT002724
ACCESSION: MSBNK-Chubu_Univ-UT002724
RECORD_TITLE: Phosphatidylserine 18:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 34.12; 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$NAME: Phosphatidylserine 18:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C44H80NO10P
CH$EXACT_MASS: 813.55198
CH$SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O
CH$IUPAC: InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,40-41H,3-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b20-19-,26-24-,32-30-
CH$LINK: INCHIKEY
JRRYKGRILWVSHS-JCXYTCFZSA-N
SP$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 34.46 min (in paper: 34.1 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$FOCUSED_ION: PRECURSOR_M/Z 812.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0002-0019200500-81e6124ffcbdc7577428
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.16 1 [fa(18:0)-H]- 283.2637053677 -365 C18H35O2-
419.21 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -109 C21H40O6P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
283.16 93.5 135
284.19 21.2 31
293.28 5.5 8
349.01 690.1 999
350.27 49.1 71
418.57 38.2 55
419.21 6.6 10
420.09 41.6 60
442.07 9.9 14
442.75 11.7 17
458.55 8.9 13
462.41 8.3 12
480.18 46.0 67
525.15 15.6 23
531.21 15.7 23
724.50 40.2 58
725.15 201.3 291
726.14 84.5 122
729.41 16.8 24
730.74 8.3 12
751.77 24.1 35
753.64 25.8 37
754.37 6.6 10
791.89 21.4 31
//