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MassBank Record: MSBNK-Chubu_Univ-UT001253

Phosphatidylserine 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.48; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001253
RECORD_TITLE: Phosphatidylserine 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.48; 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$NAME: Phosphatidylserine 18:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C44H78NO10P
CH$EXACT_MASS: 811.53633
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O
CH$IUPAC: InChI=1S/C44H78NO10P/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/h13,15,19-20,24,26,30,32,40-41H,3-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b15-13-,20-19-,26-24-,32-30-
CH$LINK: INCHIKEY AENVCOSUVDLDFA-NQWSYULSSA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 23.56 min (in paper: 23.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 810.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00di-0000200900-af7e1a1a09544f29f4ac
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.15 1 [fa(20:4)-H-CO2]- 259.2425759951 -356 C19H31-
  283.08 1 [fa(18:0)-H]- 283.2637053677 -648 C18H35O2-
  303.10 1 [fa(20:4)-H]- 303.2324052393 -436 C20H31O2-
  419.12 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -324 C21H40O6P-
  437.04 1 [lyso_PS(18:0,-)]- 437.2668152129 -518 C21H42O7P-
  457.30 1 [lyso_PS(-,20:4)]- 457.2355150845 141 C23H38O7P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  259.15 10.1 1
  265.32 6.7 1
  283.08 814.3 62
  284.12 261.8 20
  303.10 211.5 16
  304.14 41.8 3
  419.12 2622.5 201
  420.20 339.5 26
  437.04 478.8 37
  438.81 461.7 35
  439.88 84.9 7
  457.30 13.0 1
  523.85 17.0 1
  525.31 18.5 1
  723.09 13040.0 999
  724.07 3205.0 246
  724.84 2.0 1
  758.42 36.6 3
  763.09 9.0 1
  765.67 5.8 1
//

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