MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Chubu_Univ-UT002706

Phosphatidylinositol 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.33; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002706
RECORD_TITLE: Phosphatidylinositol 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.33; 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$NAME: Phosphatidylinositol 18:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C47H83O13P
CH$EXACT_MASS: 886.55713
CH$SMILES: C(CCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)CC
CH$IUPAC: InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1
CH$LINK: INCHIKEY QTBZDDLLDFZGQX-KVUJAYRISA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 20.45 min (in paper: 20.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 885.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0061691000-c8cc19d81ea7d6c999e0
PK$ANNOTATION: m/z num type mass error(ppm) formula
  258.99 1 [fa(20:4)-H-CO2]- 259.2425759951 -973 C19H31-
  283.14 1 [fa(18:0)-H]- 283.2637053677 -436 C18H35O2-
  303.05 1 [fa(20:4)-H]- 303.2324052393 -601 C20H31O2-
  581.03 1 [lyso_PI(18:0,-)-H2O]- 581.3090739581 -479 C27H50O11P-
  599.17 1 [lyso_PI(18:0,-)]- 599.3196386444 -249 C27H52O12P-
  601.26 1 [lyso_PI(-,20:4)-H2O]- 601.2777738297 -29 C29H46O11P-
  619.00 1 [lyso_PI(-,20:4)]- 619.288338516 -465 C29H48O12P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  258.99 1637.0 25
  283.14 45432.9 684
  284.11 3250.9 49
  296.98 7570.1 114
  298.01 195.1 3
  303.05 11934.2 180
  304.23 1023.6 15
  315.05 1202.0 18
  316.15 269.9 4
  419.02 45299.2 682
  419.99 4551.1 68
  437.19 1863.3 28
  439.13 5957.5 90
  440.00 668.8 10
  581.03 66391.3 999
  582.16 7959.8 120
  599.17 11371.3 171
  600.65 9176.8 138
  601.26 4522.2 68
  602.17 1168.7 18
  619.00 1308.1 20
  620.27 102.6 2
  723.27 277.9 4
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo