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MassBank Record: MSBNK-Chubu_Univ-UT001965

Phosphatidylinositol 16:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.99; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT001965
RECORD_TITLE: Phosphatidylinositol 16:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.99; 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$NAME: Phosphatidylinositol 16:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C43H79O13P
CH$EXACT_MASS: 834.52583
CH$SMILES: C(CCCCC=CCC=CCCC(OC(COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)COC(=O)CCCCCCCCCCCCCCC)=O)CCCCC
CH$IUPAC: InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,35,38-43,46-50H,3-19,21,23-25,27,29-34H2,1-2H3,(H,51,52)/b22-20-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1
CH$LINK: INCHIKEY UKUWCMCEVNAMQA-DNPFOPPISA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 15.18 min (in paper: 15 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 833.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udl-0074190000-d3b44ef77de2de82ea0f
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.06 1 [fa(16:0)-H]- 255.2324052393 -674 C16H31O2-
  279.14 1 [fa(18:2)-H]- 279.2324052393 -330 C18H31O2-
  553.11 1 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -302 C25H46O11P-
  571.00 1 [lyso_PI(16:0,-)]- 571.288338516 -504 C25H48O12P-
  577.10 1 [lyso_PI(-,18:2)-H2O]- 577.2777738297 -307 C27H46O11P-
  595.05 1 [lyso_PI(-,18:2)]- 595.288338516 -399 C27H48O12P-
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  240.88 540.7 251
  241.81 20.2 9
  255.06 1185.8 551
  256.10 177.1 82
  259.05 5.1 2
  260.02 9.3 4
  279.14 489.6 228
  280.21 68.4 32
  282.16 24.9 12
  296.87 426.7 198
  297.79 39.7 18
  314.91 68.6 32
  315.89 20.5 10
  390.98 1464.8 681
  391.99 81.0 38
  409.14 58.5 27
  414.99 280.0 130
  415.81 42.0 20
  417.80 20.2 9
  459.26 8.0 4
  463.91 7.3 3
  497.23 10.0 5
  553.11 2148.2 999
  554.02 371.4 173
  571.00 353.3 164
  572.20 102.5 48
  577.10 444.5 207
  578.15 137.9 64
  595.05 76.4 36
  595.74 11.3 5
  671.31 44.4 21
  695.46 6.4 3
  729.12 6.2 3
  736.20 7.3 3
  746.04 128.7 60
  759.01 9.4 4
//

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