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MassBank Record: MSBNK-Chubu_Univ-UT001234

Phosphatidylinositol 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.06; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001234
RECORD_TITLE: Phosphatidylinositol 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.06; 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$NAME: Phosphatidylinositol 18:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C49H87O13P
CH$EXACT_MASS: 914.58843
CH$SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O
CH$IUPAC: InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,41,44-49,52-56H,3-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1
CH$LINK: INCHIKEY LBMMQTGWTSTFIZ-WJEBLFDXSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 24.92 min (in paper: 25.1 min)
AC$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$SPLASH: splash10-001i-0041591000-e3458f192ff96a9b9639
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.10 1 [fa(18:0)-H]- 283.2637053677 -577 C18H35O2-
  330.99 1 [fa(22:4)-H]- 331.2637053677 -825 C22H35O2-
  581.11 1 [lyso_PI(18:0,-)-H2O]- 581.3090739581 -341 C27H50O11P-
  599.12 1 [lyso_PI(18:0,-)]- 599.3196386444 -332 C27H52O12P-
  629.15 1 [lyso_PI(-,22:4)-H2O]- 629.3090739581 -252 C31H50O11P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  258.77 10.6 27
  283.10 168.2 421
  284.12 26.1 65
  297.02 25.7 64
  329.95 9.5 24
  330.99 42.2 106
  331.65 6.1 15
  332.43 19.7 49
  419.06 226.9 568
  420.01 8.4 21
  438.05 10.6 27
  467.09 41.8 105
  542.05 13.4 34
  581.11 399.1 999
  582.02 15.0 38
  599.12 73.9 185
  599.96 8.9 22
  629.15 59.4 149
  630.23 17.3 43
  648.06 5.2 13
  825.04 19.7 49
//

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