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MassBank Record: MSBNK-Chubu_Univ-UT002697

Phosphatidylinositol 16:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.99; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002697
RECORD_TITLE: Phosphatidylinositol 16:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.99; 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$NAME: Phosphatidylinositol 16:0-18:2
CH$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$CHROMATOGRAPHY: RETENTION_TIME 15.17 min (in paper: 15 min)
AC$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$SPLASH: splash10-0udl-0074190000-ca65920be638537e2f57
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.07 1 [fa(16:0)-H]- 255.2324052393 -635 C16H31O2-
  279.12 1 [fa(18:2)-H]- 279.2324052393 -402 C18H31O2-
  553.11 1 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -302 C25H46O11P-
  571.18 1 [lyso_PI(16:0,-)]- 571.288338516 -189 C25H48O12P-
  577.22 1 [lyso_PI(-,18:2)-H2O]- 577.2777738297 -99 C27H46O11P-
  595.11 1 [lyso_PI(-,18:2)]- 595.288338516 -299 C27H48O12P-
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  240.82 563.4 194
  241.94 16.5 6
  255.07 1647.2 566
  256.20 184.9 64
  258.84 25.5 9
  279.12 781.8 269
  280.06 89.2 31
  281.18 4.9 2
  296.92 470.6 162
  297.95 13.6 5
  314.73 57.9 20
  315.91 15.9 5
  390.93 1795.3 617
  392.15 261.6 90
  409.02 77.0 26
  414.87 293.8 101
  416.03 43.3 15
  416.99 5.5 2
  417.63 30.7 11
  436.11 20.0 7
  460.82 18.3 6
  464.34 12.2 4
  479.47 20.1 7
  546.96 6.0 2
  553.11 2908.2 999
  553.98 406.4 140
  554.59 3.5 1
  571.18 518.8 178
  572.08 82.9 28
  577.22 565.8 194
  578.30 121.7 42
  595.11 52.1 18
  671.01 13.9 5
  672.41 19.3 7
  744.81 9.3 3
  745.90 123.3 42
  746.52 60.9 21
  747.22 19.5 7
  752.01 6.6 2
  789.84 4.9 2
//

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