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MassBank Record: MSBNK-Chubu_Univ-UT001967

Phosphatidylinositol 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.77; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT001967
RECORD_TITLE: Phosphatidylinositol 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.77; 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$NAME: Phosphatidylinositol 16:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C45H79O13P
CH$EXACT_MASS: 858.52583
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1
CH$IUPAC: InChI=1S/C45H79O13P/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/h13,15,18-19,22,24,28,30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1
CH$LINK: INCHIKEY QAOYQEIOBPZFPB-VHZSRAIHSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 13.93 min (in paper: 13.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 857.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0035091000-40254dde494bdbc88a57
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.01 1 [fa(16:0)-H]- 255.2324052393 -870 C16H31O2-
  259.04 1 [fa(20:4)-H-CO2]- 259.2425759951 -780 C19H31-
  303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
  553.11 1 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -302 C25H46O11P-
  571.13 1 [lyso_PI(16:0,-)]- 571.288338516 -276 C25H48O12P-
  601.12 1 [lyso_PI(-,20:4)-H2O]- 601.2777738297 -261 C29H46O11P-
  619.33 1 [lyso_PI(-,20:4)]- 619.288338516 67 C29H48O12P-
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  240.86 411.4 54
  241.87 18.7 2
  255.01 3126.4 408
  256.15 332.2 43
  259.04 293.5 38
  259.98 38.0 5
  285.12 12.2 2
  296.99 941.4 123
  297.82 119.1 16
  303.09 1624.1 212
  304.08 276.9 36
  314.97 256.1 33
  315.99 62.9 8
  390.95 4089.6 534
  392.05 769.3 100
  408.95 129.8 17
  439.03 870.1 114
  439.96 71.3 9
  479.04 92.6 12
  553.11 7652.8 999
  554.13 1622.4 212
  571.13 2565.4 335
  572.10 405.5 53
  601.12 1507.1 197
  602.06 280.9 37
  619.33 42.8 6
  695.94 43.9 6
  767.14 20.2 3
  769.41 31.4 4
  775.02 75.6 10
//

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