ACCESSION: MSBNK-Chubu_Univ-UT002971
RECORD_TITLE: Phosphatidylserine 18:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.16; 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$NAME: Phosphatidylserine 18:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C46H76NO10P
CH$EXACT_MASS: 833.52068
CH$SMILES: C(CCCCCCCCC=CCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CCCC
CH$IUPAC: InChI=1S/C46H76NO10P/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/h5,7,11,13,17,19,21-22,26,28,31-34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32-
CH$LINK: INCHIKEY
ZBHJZQBBODCTLM-QRPORDCISA-N
SP$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 15.34 min (in paper: 15.2 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$FOCUSED_ION: PRECURSOR_M/Z 832.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0002-0000100900-fca812917549196af19d
PK$ANNOTATION: m/z num type mass error(ppm) formula
281.13 1 [fa(18:1)-H]- 281.2480553035 -419 C18H33O2-
327.08 1 [fa(22:6)-H]- 327.2324052393 -465 C22H31O2-
391.30 1 [lyso_PS(18:1,-)-CO2]- 391.2613359045 99 C20H40O5P-
417.10 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -336 C21H38O6P-
435.04 1 [lyso_PS(18:1,-)]- 435.2511651487 -484 C21H40O7P-
463.02 1 [lyso_PS(-,22:6)-H2O]- 463.2249503982 -441 C25H36O6P-
481.11 1 [lyso_PS(-,22:6)]- 481.2355150845 -260 C25H38O7P-
788.46 1 [PS(18:1,22:6)-H-CO2]- 788.5230298995 -79 C45H75NO8P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
240.57 6.8 2
254.99 17.6 5
279.05 7.4 2
281.13 193.3 51
284.17 9.8 3
296.83 18.2 5
327.08 58.1 15
390.66 16.5 4
391.30 9.1 2
417.10 691.3 183
418.26 32.2 9
435.04 123.2 33
436.25 18.9 5
463.02 95.1 25
463.94 32.7 9
481.11 13.0 3
522.07 5.7 2
553.12 238.4 63
577.19 232.8 62
745.01 3779.7 999
746.09 815.1 215
746.77 4.7 1
750.44 6.2 2
757.93 5.7 2
788.46 7.4 2
//
