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MassBank Record: MSBNK-Chubu_Univ-UT001242

Phosphatidylinositol 20:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.50; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001242
RECORD_TITLE: Phosphatidylinositol 20:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.50; Exp: 1
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$NAME: Phosphatidylinositol 20:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C49H87O13P
CH$EXACT_MASS: 914.58843
CH$SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCC)=O)(O)=O)C(C1O)C(C(C(C1O)O)O)O
CH$IUPAC: InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,41,44-49,52-56H,3-13,15,17-19,21,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b16-14-,22-20-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1
CH$LINK: INCHIKEY NBBYCIYUCRZFFV-LLKVLBNOSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 28.30 min (in paper: 28.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 913.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0bta-0014509000-bb254d44c03914fac5fd
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.20 1 [fa(20:4)-H-CO2]- 259.2425759951 -163 C19H31-
  302.94 1 [fa(20:4)-H]- 303.2324052393 -963 C20H31O2-
  311.18 1 [fa(20:0)-H]- 311.2950054961 -368 C20H39O2-
  601.17 1 [lyso_PI(-,20:4)-H2O]- 601.2777738297 -178 C29H46O11P-
  609.10 1 [lyso_PI(20:0,-)-H2O]- 609.3403740865 -393 C29H54O11P-
  619.18 1 [lyso_PI(-,20:4)]- 619.288338516 -174 C29H48O12P-
  627.19 1 [lyso_PI(20:0,-)]- 627.3509387728 -256 C29H56O12P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  259.20 21.8 27
  296.98 140.6 174
  302.94 108.6 135
  304.12 16.8 21
  311.18 470.0 583
  312.18 91.0 113
  314.87 16.8 21
  438.98 92.9 115
  439.97 35.4 44
  447.05 482.4 598
  448.03 106.3 132
  465.35 21.9 27
  466.29 43.6 54
  517.25 5.0 6
  601.17 101.3 126
  602.45 5.7 7
  609.10 805.6 999
  610.14 172.5 214
  619.18 13.5 17
  627.19 141.2 175
  627.92 31.1 39
  628.55 7.2 9
  819.38 17.4 22
  832.03 83.1 103
//

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