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MassBank Record: MSBNK-Chubu_Univ-UT002228

Phosphatidylinositol 20:4-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 8.47; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT002228
RECORD_TITLE: Phosphatidylinositol 20:4-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 8.47; Exp: 2
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

CH$NAME: Phosphatidylinositol 20:4-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C49H79O13P
CH$EXACT_MASS: 906.52583
CH$SMILES: OC(C(O)1)C(C(O)C(O)C(OP(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCC=CCC=CCC=CCC=CCCCCCC)1)O
CH$IUPAC: InChI=1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,19-22,25-28,31-34,41,44-49,52-56H,3-12,17-18,23-24,29-30,35-40H2,1-2H3,(H,57,58)/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1
CH$LINK: INCHIKEY BQGBJGDIIRNCBP-WLQFNMGVSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 8.47 min (in paper: 8.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 905.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0005509000-7faf057172595035fecb
PK$ANNOTATION: m/z num type mass error(ppm) formula
  303.08 1 [fa(20:4)-H]- 303.2324052393 -502 C20H31O2-
  601.14 2 [lyso_PI(-,20:4)-H2O]- 601.2777738297 -228 C29H46O11P-
  601.14 2 [lyso_PI(20:4,-)-H2O]- 601.2777738297 -228 C29H46O11P-
  619.18 2 [lyso_PI(-,20:4)]- 619.288338516 -174 C29H48O12P-
  619.18 2 [lyso_PI(20:4,-)]- 619.288338516 -174 C29H48O12P-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  279.33 16.2 99
  303.08 120.3 732
  319.05 4.7 29
  373.31 36.6 223
  415.20 18.3 111
  439.06 141.2 859
  440.32 9.3 57
  577.05 20.0 122
  601.14 164.2 999
  602.08 44.8 273
  619.18 38.2 232
  619.90 21.6 131
  693.83 16.5 100
  847.36 5.8 35
//

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