ACCESSION: MSBNK-Chubu_Univ-UT003080
RECORD_TITLE: Phosphatidylserine 18:0-18:1; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 36.79; Exp: 3
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$NAME: Phosphatidylserine 18:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C₄₃H₈₂NO₉P
CH$EXACT_MASS: 787.57272
CH$SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCC(N)C(C)=O)OC(=O)CCC=CCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C43H82NO9P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)50-36-40(37-51-54(48,49)52-38-41(44)39(3)45)53-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h29,31,40-41H,4-28,30,32-38,44H2,1-3H3,(H,48,49)/b31-29-
CH$LINK: INCHIKEY AIFCSKRPSKRGBB-YCNYHXFESA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 36.84 min (in paper: 36.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 788.54/701.12
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0159-0030900000-e5a37e48acaf68a7e3d1
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.27 1 [fa(18:0)-H]- 283.2637053677 22 C18H35O2-
  437.05 1 [lyso_PS(18:0,-)]- 437.2668152129 -495 C21H42O7P-
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  280.91 41.7 221
  283.27 60.4 320
  418.90 188.3 999
  437.05 91.9 488
//