ACCESSION: MSBNK-Chubu_Univ-UT001723
RECORD_TITLE: Phosphatidylserine 18:1-22:6; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 15.16; Exp: 1
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$NAME: Phosphatidylserine 18:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C47H78NO9P
CH$EXACT_MASS: 831.54142
CH$SMILES: O(CC(COC(CCC=CCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)P(O)(=O)OCC(C(C)=O)N
CH$IUPAC: InChI=1S/C47H78NO9P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-47(51)57-44(41-55-58(52,53)56-42-45(48)43(3)49)40-54-46(50)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h6,8,12,14,18,20,22-23,27,29,32-35,44-45H,4-5,7,9-11,13,15-17,19,21,24-26,28,30-31,36-42,48H2,1-3H3,(H,52,53)/b8-6-,14-12-,20-18-,23-22-,29-27-,34-32-,35-33-
CH$LINK: INCHIKEY
XNJXONYJOIGNDN-NARWTLJUSA-N
SP$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 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 15.27 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$FOCUSED_ION: PRECURSOR_M/Z 832.51/745.03
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00lr-0050900000-2c0e6e8cd0053d27346d
PK$ANNOTATION: m/z num type mass error(ppm) formula
281.15 1 [fa(18:1)-H]- 281.2480553035 -348 C18H33O2-
327.17 1 [fa(22:6)-H]- 327.2324052393 -190 C22H31O2-
417.11 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -312 C21H38O6P-
435.11 1 [lyso_PS(18:1,-)]- 435.2511651487 -323 C21H40O7P-
481.15 1 [lyso_PS(-,22:6)]- 481.2355150845 -177 C25H38O7P-
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
248.70 5.7 8
281.15 724.1 999
282.92 4.6 6
327.17 32.9 45
417.11 551.7 761
435.11 302.5 417
462.91 216.1 298
463.56 33.2 46
481.15 29.2 40
//
