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MassBank Record: MSBNK-Chubu_Univ-UT001481

Phosphatidylinositol 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.92; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001481
RECORD_TITLE: Phosphatidylinositol 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.92; 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

CH$NAME: Phosphatidylinositol 17:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C46H81O13P
CH$EXACT_MASS: 872.54148
CH$SMILES: C(CCCCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)CCCCCC
CH$IUPAC: InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,38,41-46,49-53H,3-12,14,16-18,21-22,24,26-28,30,32-37H2,1-2H3,(H,54,55)/b15-13-,20-19-,25-23-,31-29-/t38?,41-,42-,43+,44-,45-,46-/m1/s1
CH$LINK: INCHIKEY DFLHJZQZIPIWSG-VAUUZOHPSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 16.77 min (in paper: 17 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 871.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00kr-0030350900-b55211e6d56a503333c4
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.27 1 [fa(20:4)-H-CO2]- 259.2425759951 106 C19H31-
  269.09 1 [fa(17:0)-H]- 269.2480553035 -586 C17H33O2-
  303.12 1 [fa(20:4)-H]- 303.2324052393 -370 C20H31O2-
  567.15 1 [lyso_PI(17:0,-)-H2O]- 567.2934238939 -252 C26H48O11P-
  585.14 1 [lyso_PI(17:0,-)]- 585.3039885802 -279 C26H50O12P-
  601.12 1 [lyso_PI(-,20:4)-H2O]- 601.2777738297 -261 C29H46O11P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  259.27 17.1 17
  269.09 297.5 296
  270.13 47.8 48
  281.09 13.1 13
  296.91 48.0 48
  303.12 71.3 71
  315.09 26.2 26
  327.25 11.5 11
  405.01 269.1 268
  406.05 74.6 74
  423.02 13.2 13
  438.68 36.3 36
  567.15 365.1 363
  567.93 120.0 119
  585.14 119.6 119
  601.12 47.5 47
  602.28 21.7 22
  787.88 33.6 33
  789.10 1004.0 999
//

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