ACCESSION: MSBNK-Chubu_Univ-UT002452
RECORD_TITLE: Phosphatidylserine 18:0-20:1 / 18:1-20:0; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 43.92; Exp: 2
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$NAME: Phosphatidylserine 18:0-20:1 / 18:1-20:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C88H168N2O20P2
CH$EXACT_MASS: 1635.16657
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CC/C=C\CCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N.CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CC/C=C\CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/2C44H84NO10P/c2*1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(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);29,31,40-41H,3-28,30,32-39,45H2,1-2H3,(H,48,49)(H,50,51)/b32-30-;31-29-
CH$LINK: INCHIKEY
WMLWTLZCOCSYKV-LDZJKDEISA-N
CH$LINK: PUBCHEM
CID:134776357
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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 43.83 min (in paper: 43.9 min)
AC$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 816.57/729.15
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00lr-0042900000-20acce7820eac53f7a48
PK$ANNOTATION: m/z num type mass error(ppm) formula
281.07 1 [fa(18:1)-H]- 281.2480553035 -632 C18H33O2-
283.12 1 [fa(18:0)-H]- 283.2637053677 -506 C18H35O2-
309.14 1 [fa(20:1)-H]- 309.2793554319 -450 C20H37O2-
311.12 1 [fa(20:0)-H]- 311.2950054961 -561 C20H39O2-
417.12 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -288 C21H38O6P-
419.12 2 [lyso_PS(-,20:1)-CO2]- 419.2926360329 -411 C22H44O5P-
419.12 2 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -324 C21H40O6P-
437.02 1 [lyso_PS(18:0,-)]- 437.2668152129 -563 C21H42O7P-
445.09 1 [lyso_PS(-,20:1)-H2O]- 445.2719005908 -408 C23H42O6P-
447.15 1 [lyso_PS(-,20:0)-H2O]- 447.287550655 -307 C23H44O6P-
465.17 1 [lyso_PS(-,20:0)]- 465.2981153413 -274 C23H46O7P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
281.07 14.3 12
283.12 1238.4 999
283.75 2.0 2
309.14 595.6 480
311.12 113.9 92
328.77 6.4 5
417.12 41.0 33
419.12 1066.8 861
437.02 416.6 336
438.04 6.9 6
445.09 418.5 338
447.15 193.8 156
462.95 39.1 32
465.17 76.2 61
475.35 11.5 9
//
