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MassBank Record: MSBNK-Chubu_Univ-UT002717

Phosphatidylinositol alkyl 16:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 5.36; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002717
RECORD_TITLE: Phosphatidylinositol alkyl 16:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 5.36; 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$NAME: Phosphatidylinositol alkyl 16:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; 1-alkyl,2-acylglycerophosphoinositols
CH$FORMULA: C47H79O12P
CH$EXACT_MASS: 866.53091
CH$SMILES: P(OC(C1O)C(C(C(O)C(O)1)O)O)(O)(=O)OCC(COCCCC=CCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C47H79O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h5,7,11,13,17,19,21-22,24,26,29-32,40,42-47,49-53H,3-4,6,8-10,12,14-16,18,20,23,25,27-28,33-39H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,22-21-,26-24-,31-29-,32-30-/t40?,42-,43-,44+,45-,46-,47-/m1/s1
CH$LINK: INCHIKEY HJZVPFAZKUHWMN-ZRQCKBQHSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 5.23 min (in paper: 5.4 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 865.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0039000000-df5478448fdca5fcf946
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.09 1 [fa(22:6)-H-CO2]- 283.2425759951 -538 C21H31-
  327.09 1 [fa(22:6)-H]- 327.2324052393 -434 C22H31O2-
  537.16 1 [lyso_PI(alkyl-16:1,-)-H2O]- 537.2828592076 -228 C25H46O10P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  248.97 15.2 21
  283.09 263.9 362
  284.24 34.3 47
  325.88 20.9 29
  327.09 727.5 999
  328.05 73.9 101
  402.71 5.6 8
  463.10 41.8 57
  465.12 5.1 7
  537.16 5.6 8
  554.90 56.7 78
  555.98 11.5 16
  607.77 17.0 23
  778.60 6.2 9
  782.88 15.8 22
  791.23 16.4 23
//

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