ACCESSION: MSBNK-Chubu_Univ-UT002970
RECORD_TITLE: Phosphatidylserine 18:1-22:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 51.49; 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$NAME: Phosphatidylserine 18:1-22:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C₄₆H₈₈NO₁₀P
CH$EXACT_MASS: 845.61458
CH$SMILES: NC(COP(OCC(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C46H88NO10P/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/h31,33,42-43H,3-30,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b33-31-
CH$LINK: INCHIKEY RGMUYILZSPVWSQ-FPODKLOTSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 51.64 min (in paper: 51.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 844.61
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0000100900-3c70f61659ff904866a9
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.11 1 [fa(18:1)-H]- 281.2480553035 -490 C18H33O2-
  339.37 1 [fa(22:0)-H]- 339.3263056245 129 C22H43O2-
  417.30 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 142 C21H38O6P-
  447.09 1 [lyso_PS(20:0,-)-H2O]- 447.287550655 -441 C23H44O6P-
  475.25 1 [lyso_PS(-,22:0)-H2O]- 475.3188507834 -144 C25H48O6P-
  493.03 1 [lyso_PS(-,22:0)]- 493.3294154697 -606 C25H50O7P-
  800.68 2 [PS(18:1,22:0)-H-CO2]- 800.6169302847 79 C45H87NO8P-
  800.68 2 [PS(20:0,20:1)-H-CO2]- 800.6169302847 79 C45H87NO8P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  281.11 8.1 8
  283.21 14.9 15
  339.37 39.7 40
  340.12 9.2 9
  367.56 15.6 16
  403.15 13.8 14
  417.30 5.8 6
  444.92 40.7 41
  447.09 8.8 9
  473.06 7.0 7
  475.25 129.4 132
  476.25 9.8 10
  493.03 18.0 18
  493.82 8.1 8
  516.05 5.8 6
  680.97 15.4 16
  691.76 8.9 9
  704.13 5.3 5
  757.25 982.2 999
  758.30 163.4 166
  762.64 41.0 42
  770.17 17.8 18
  772.40 18.3 19
  780.83 15.7 16
  800.68 14.3 15
//