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MassBank Record: MSBNK-Chubu_Univ-UT002947

Phosphatidylinositol 16:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 8.78; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002947
RECORD_TITLE: Phosphatidylinositol 16:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 8.78; Exp: 3
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$NAME: Phosphatidylinositol 16:1-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C45H77O13P
CH$EXACT_MASS: 856.51018
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O)COC(=O)CCC=CCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-26,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1
CH$LINK: INCHIKEY BYKLOOOZTSWGPM-PREZKPSWSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 8.85 min (in paper: 8.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 855.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0uy0-0013191100-b023e5c35243397cc49b
PK$ANNOTATION: m/z num type mass error(ppm) formula
  253.31 1 [fa(16:1)-H]- 253.2167551751 368 C16H29O2-
  551.06 1 [lyso_PI(16:1,-)-H2O]- 551.2621237655 -366 C25H44O11P-
  569.13 1 [lyso_PI(16:1,-)]- 569.2726884518 -250 C25H46O12P-
  601.13 1 [lyso_PI(-,20:4)-H2O]- 601.2777738297 -245 C29H46O11P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  240.85 8.3 77
  253.31 7.3 68
  297.13 14.4 134
  388.90 67.3 628
  438.83 27.1 253
  509.06 8.9 83
  551.06 107.0 999
  569.13 58.7 548
  570.00 16.4 153
  601.13 29.2 273
  768.00 8.3 77
  769.04 12.8 120
  781.27 20.3 190
//

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