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MassBank Record: MSBNK-Chubu_Univ-UT002707

Phosphatidylinositol 18:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.67; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002707
RECORD_TITLE: Phosphatidylinositol 18:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.67; 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$NAME: Phosphatidylinositol 18:0-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C47H81O13P
CH$EXACT_MASS: 884.54148
CH$SMILES: C(C=CCC=CCC=CCC=CCCC)C=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O
CH$IUPAC: InChI=1S/C47H81O13P/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/h7,9,13,15,19-20,24,26,30,32,39,42-47,50-54H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b9-7-,15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1
CH$LINK: INCHIKEY CZXYESCYMAKGKD-BRWUPIELSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 16.47 min (in paper: 16.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 883.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0051690000-b078b0385756657f945b
PK$ANNOTATION: m/z num type mass error(ppm) formula
  257.13 1 [fa(20:5)-H-CO2]- 257.2269259309 -376 C19H29-
  283.10 1 [fa(18:0)-H]- 283.2637053677 -577 C18H35O2-
  301.07 1 [fa(20:5)-H]- 301.2167551751 -486 C20H29O2-
  581.12 1 [lyso_PI(18:0,-)-H2O]- 581.3090739581 -324 C27H50O11P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  257.13 21.6 36
  283.10 439.1 734
  284.03 42.9 72
  296.89 42.8 72
  301.07 85.3 143
  314.72 15.9 27
  419.15 399.9 669
  420.16 29.7 50
  437.03 196.0 328
  438.14 20.6 34
  581.12 597.4 999
  582.35 45.9 77
  598.96 229.2 383
  599.72 14.4 24
  600.35 5.2 9
  616.85 16.3 27
  721.44 18.4 31
//

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