ACCESSION: MSBNK-Chubu_Univ-UT002234
RECORD_TITLE: Phosphatidylserine 18:0-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 43.92; Exp: 2
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$NAME: Phosphatidylserine 18:0-20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C44H84NO10P
CH$EXACT_MASS: 817.58328
CH$SMILES: C(CCCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC(C(O)=O)N)(O)=O)OC(=O)CCC=CCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C44H84NO10P/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/h30,32,40-41H,3-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b32-30-
CH$LINK: INCHIKEY
CWSHAMZVMDYRSO-GCUVURNUSA-N
SP$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$SAMPLE: brain
AC$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 43.83 min (in paper: 43.9 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$FOCUSED_ION: PRECURSOR_M/Z 816.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0000100900-68e1baaa151e832a8473
PK$ANNOTATION: m/z num type mass error(ppm) formula
281.02 1 [fa(18:1)-H]- 281.2480553035 -810 C18H33O2-
283.15 1 [fa(18:0)-H]- 283.2637053677 -400 C18H35O2-
309.09 1 [fa(20:1)-H]- 309.2793554319 -611 C20H37O2-
311.24 1 [fa(20:0)-H]- 311.2950054961 -176 C20H39O2-
417.42 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 430 C21H38O6P-
419.02 2 [lyso_PS(-,20:1)-CO2]- 419.2926360329 -649 C22H44O5P-
419.02 2 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -562 C21H40O6P-
437.01 1 [lyso_PS(18:0,-)]- 437.2668152129 -586 C21H42O7P-
445.14 1 [lyso_PS(-,20:1)-H2O]- 445.2719005908 -295 C23H42O6P-
447.06 1 [lyso_PS(-,20:0)-H2O]- 447.287550655 -508 C23H44O6P-
465.18 1 [lyso_PS(-,20:0)]- 465.2981153413 -253 C23H46O7P-
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
281.02 20.1 3
281.88 14.3 2
283.15 255.5 41
284.16 61.9 10
309.09 105.8 17
310.22 60.2 10
311.24 34.8 6
312.17 14.9 2
361.06 6.9 1
417.42 23.9 4
419.02 644.5 103
420.02 101.5 16
420.62 20.0 3
436.21 6.9 1
437.01 161.6 26
438.25 27.1 4
445.14 294.1 47
446.04 63.5 10
447.06 133.0 21
448.16 20.1 3
462.93 16.5 3
465.18 33.1 5
473.21 6.9 1
489.25 4.1 1
491.21 18.8 3
518.50 8.1 1
551.55 16.0 3
578.50 6.9 1
725.46 13.1 2
729.15 6268.1 999
730.10 2217.3 353
730.72 29.7 5
734.80 17.1 3
742.14 49.6 8
755.20 36.7 6
756.00 15.6 2
758.21 15.4 2
784.35 17.2 3
798.88 20.5 3
//
