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MassBank Record: MSBNK-Chubu_Univ-UT001496

Phosphatidylserine 18:0-20:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 35.65; Exp: 1

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Chubu_Univ-UT001496
RECORD_TITLE: Phosphatidylserine 18:0-20:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 35.65; Exp: 1
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$NAME: Phosphatidylserine 18:0-20:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C44H82NO10P
CH$EXACT_MASS: 815.56763
CH$SMILES: C(CCCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC(C(O)=O)N)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(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/h24,26,30,32,40-41H,3-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b26-24-,32-30-
CH$LINK: INCHIKEY XYOBNNJBURXNAH-QIPJBBGZSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 36.22 min (in paper: 35.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 814.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0000100900-9ab9a8398fe4fd4d1481
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.09 1 [fa(18:0)-H]- 283.2637053677 -612 C18H35O2-
  437.06 1 [lyso_PS(18:0,-)]- 437.2668152129 -472 C21H42O7P-
  443.14 1 [lyso_PS(-,20:2)-H2O]- 443.2562505266 -261 C23H40O6P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  281.33 8.7 22
  283.09 41.6 104
  309.09 13.7 34
  309.73 10.7 27
  310.42 7.3 18
  369.23 18.2 45
  416.83 13.1 33
  418.87 44.4 111
  437.06 14.1 35
  442.03 7.9 20
  443.14 19.1 48
  443.86 14.1 35
  445.17 15.9 40
  463.10 3.9 10
  609.64 16.3 41
  700.43 6.2 15
  727.08 400.3 999
  728.23 308.5 770
  754.20 101.1 252
  755.25 88.2 220
  756.16 30.4 76
  757.55 12.3 31
  794.91 9.6 24
//

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