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MassBank Record: MSBNK-Chubu_Univ-UT002965

Phosphatidylserine 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.52; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002965
RECORD_TITLE: Phosphatidylserine 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.52; 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$NAME: Phosphatidylserine 18:0-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C46H80NO10P
CH$EXACT_MASS: 837.55198
CH$SMILES: C(CC=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCC(N)C(O)=O)=CCC=CCC=CCCCCC
CH$IUPAC: InChI=1S/C46H80NO10P/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/h11,13,17,19,21-22,26,28,32,34,42-43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-,22-21-,28-26-,34-32-
CH$LINK: INCHIKEY KMPUODCMAGXMDR-WZARRQHISA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 27.65 min (in paper: 27.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 836.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0002-0000100900-8bfd8e17a6a0ef0508a7
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.17 1 [fa(18:0)-H]- 283.2637053677 -330 C18H35O2-
  329.25 1 [fa(22:5)-H]- 329.2480553035 6 C22H33O2-
  419.09 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -396 C21H40O6P-
  436.97 1 [lyso_PS(18:0,-)]- 437.2668152129 -678 C21H42O7P-
  465.07 1 [lyso_PS(-,22:5)-H2O]- 465.2406004624 -366 C25H38O6P-
  818.24 1 [PS(18:0,22:5)-H-H2O]- 818.5335945858 -358 C46H77NO9P-
  836.46 1 [PS(18:0,22:5)-H]- 836.5441592721 -100 C46H79NO10P-
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  241.00 9.4 3
  283.17 158.9 56
  284.15 20.6 7
  284.86 5.8 2
  308.91 8.8 3
  329.25 25.3 9
  330.13 6.9 2
  419.09 400.6 140
  420.17 38.7 14
  436.97 68.3 24
  465.07 107.1 38
  524.24 46.3 16
  524.97 55.4 19
  592.33 4.7 2
  646.90 12.9 5
  673.07 6.4 2
  674.26 9.8 3
  718.26 7.0 2
  722.70 7.5 3
  747.09 12.9 5
  748.92 2849.2 999
  750.10 465.8 163
  751.19 25.8 9
  752.37 13.7 5
  753.19 8.2 3
  762.24 27.3 10
  767.92 40.1 14
  818.24 20.9 7
  835.40 74.5 26
  836.46 190.5 67
//

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