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MassBank Record: MSBNK-Chubu_Univ-UT002943

Phosphatidylinositol 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.21; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002943
RECORD_TITLE: Phosphatidylinositol 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.21; 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$NAME: Phosphatidylinositol 16:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C45H81O13P
CH$EXACT_MASS: 860.54148
CH$SMILES: C(CCCCCCCCCCCC)CCC(=O)OCC(OC(CCC=CCC=CCC=CCCCCCCCCC)=O)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1
CH$IUPAC: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,37,40-45,48-52H,3-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1
CH$LINK: INCHIKEY TYVNWAWTRSCTFD-PSOMHJJNSA-N
SP$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: brain

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$CHROMATOGRAPHY: RETENTION_TIME 16.20 min (in paper: 16.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 859.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udl-0049184300-749d68a4bf72dd131bc4
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.40 1 [fa(16:0)-H]- 255.2324052393 657 C16H31O2-
  305.24 1 [fa(20:3)-H]- 305.2480553035 -25 C20H33O2-
  553.24 1 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -67 C25H46O11P-
  571.21 1 [lyso_PI(16:0,-)]- 571.288338516 -136 C25H48O12P-
  603.18 1 [lyso_PI(-,20:3)-H2O]- 603.2934238939 -187 C29H48O11P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  254.74 64.3 373
  255.40 27.6 160
  296.91 24.8 144
  305.24 29.3 170
  305.94 20.3 118
  391.12 172.0 999
  391.94 40.3 234
  441.09 28.2 164
  461.30 10.1 59
  462.07 11.8 69
  528.89 9.5 55
  553.24 161.7 939
  554.29 26.4 153
  571.21 37.4 217
  572.12 7.3 42
  603.18 53.2 309
  604.02 10.1 59
  624.65 15.3 89
  654.84 25.0 145
  696.95 5.6 33
  698.04 21.9 127
  771.35 31.5 183
  772.35 20.3 118
  773.26 24.8 144
  785.04 36.4 211
//

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