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MassBank Record: MSBNK-Chubu_Univ-UT001722

Phosphatidylserine 18:1-22:0 / 20:0-20:1; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 51.49; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001722
RECORD_TITLE: Phosphatidylserine 18:1-22:0 / 20:0-20:1; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 51.49; 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$NAME: Phosphatidylserine 18:1-22:0 / 20:0-20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C92H176N2O20P2
CH$EXACT_MASS: 1691.22917
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N.CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/2C46H88NO10P/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;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33,42-43H,3-30,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53);32,34,42-43H,3-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b33-31-;34-32-
CH$LINK: INCHIKEY WBTDLXIGWITFGC-XHNVSXGKSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 51.58 min (in paper: 51.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 844.60/757.12
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0003900000-b5d46b09f81fbccffb4f
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.13 1 [fa(18:1)-H]- 281.2480553035 -419 C18H33O2-
  311.52 1 [fa(20:0)-H]- 311.2950054961 723 C20H39O2-
  339.28 1 [fa(22:0)-H]- 339.3263056245 -135 C22H43O2-
  419.52 1 [lyso_PS(-,20:1)-CO2]- 419.2926360329 542 C22H44O5P-
  447.12 1 [lyso_PS(20:0,-)-H2O]- 447.287550655 -374 C23H44O6P-
  465.18 1 [lyso_PS(20:0,-)]- 465.2981153413 -253 C23H46O7P-
  475.15 1 [lyso_PS(-,22:0)-H2O]- 475.3188507834 -354 C25H48O6P-
  493.11 1 [lyso_PS(-,22:0)]- 493.3294154697 -444 C25H50O7P-
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  281.13 22.3 92
  283.44 9.2 38
  311.52 28.9 119
  339.28 91.7 378
  416.91 16.9 70
  419.52 12.1 50
  447.12 8.1 33
  465.18 15.1 62
  475.15 242.4 999
  493.11 59.4 245
//

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