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MassBank Record: MSBNK-Chubu_Univ-UT001238

Phosphatidylinositol 18:1-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.64; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001238
RECORD_TITLE: Phosphatidylinositol 18:1-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.64; 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$NAME: Phosphatidylinositol 18:1-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C47H83O13P
CH$EXACT_MASS: 886.55713
CH$SMILES: O=C(OC(COP(OC(C(O)1)C(O)C(O)C(O)C1O)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O)CCC=CCC=CCC=CCCCCCCCCC
CH$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/h19-20,24,26,29-32,39,42-47,50-54H,3-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1
CH$LINK: INCHIKEY LNVVBCYFPFTKCW-YKZCNZEKSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 15.41 min (in paper: 15.6 min)
AC$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$SPLASH: splash10-00pi-0073891000-3ce980dcfb7c7cdc75ed
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.01 1 [fa(18:1)-H]- 281.2480553035 -845 C18H33O2-
  305.14 1 [fa(20:3)-H]- 305.2480553035 -353 C20H33O2-
  579.09 1 [lyso_PI(18:1,-)-H2O]- 579.2934238939 -350 C27H48O11P-
  597.38 1 [lyso_PI(18:1,-)]- 597.3039885802 127 C27H50O12P-
  603.25 1 [lyso_PI(-,20:3)-H2O]- 603.2934238939 -71 C29H48O11P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  279.19 6.2 25
  281.01 192.5 774
  281.99 20.7 83
  296.94 40.3 162
  303.24 7.8 31
  305.14 55.2 222
  306.26 34.1 137
  315.15 6.7 27
  417.17 202.4 814
  418.10 27.7 111
  440.90 75.7 304
  579.09 248.5 999
  580.28 16.2 65
  597.38 41.8 168
  603.25 28.6 115
  604.29 31.9 128
  723.05 5.1 21
  727.11 12.2 49
//

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