ACCESSION: MSBNK-Chubu_Univ-UT003169
RECORD_TITLE: Phosphatidylserine 18:0-20:2; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 35.65; 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$NAME: Phosphatidylserine 18:0-20:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C₄₅H₈₄NO₉P
CH$EXACT_MASS: 813.58837
CH$SMILES: C(OC(CCCCCCCCCCCCCCCCC)=O)C(COP(O)(=O)OCC(N)C(C)=O)OC(=O)CCC=CCC=CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C45H84NO9P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-45(49)55-42(39-53-56(50,51)54-40-43(46)41(3)47)38-52-44(48)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h25,27,31,33,42-43H,4-24,26,28-30,32,34-40,46H2,1-3H3,(H,50,51)/b27-25-,33-31-
CH$LINK: INCHIKEY VBKZYEARJVRJIF-FOXSRGEXSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 35.08 min (in paper: 35.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 814.56/727.18
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-05o9-0043900000-80018fce074b95cc1c25
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.29 1 [fa(18:0)-H]- 283.2637053677 93 C18H35O2-
  307.19 1 [fa(20:2)-H]- 307.2637053677 -239 C20H35O2-
  417.15 1 [lyso_PS(-,20:2)-CO2]- 417.2769859687 -303 C22H42O5P-
  419.08 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -419 C21H40O6P-
  437.05 1 [lyso_PS(18:0,-)]- 437.2668152129 -495 C21H42O7P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  281.11 30.3 277
  283.29 95.7 875
  307.19 82.4 754
  309.05 8.1 74
  417.15 14.6 134
  419.08 109.2 999
  422.20 6.4 59
  435.05 21.2 194
  437.05 80.0 732
  440.76 4.7 43
  444.92 26.9 246
  463.05 5.8 53
//