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MassBank Record: MSBNK-Chubu_Univ-UT002698

Phosphatidylinositol 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.24; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002698
RECORD_TITLE: Phosphatidylinositol 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.24; 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: 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$CHROMATOGRAPHY: RETENTION_TIME 15.96 min (in paper: 16.2 min)
AC$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$SPLASH: splash10-0zfu-0057192000-384cf7c7ac3687a92a58
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.04 1 [fa(16:0)-H]- 255.2324052393 -753 C16H31O2-
  305.06 1 [fa(20:3)-H]- 305.2480553035 -615 C20H33O2-
  553.10 1 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -320 C25H46O11P-
  571.23 1 [lyso_PI(16:0,-)]- 571.288338516 -101 C25H48O12P-
  603.18 1 [lyso_PI(-,20:3)-H2O]- 603.2934238939 -187 C29H48O11P-
  841.33 1 [PI(16:0,20:3)-H-H2O]- 841.523089479 -228 C45H78O12P-
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  240.74 20.5 58
  255.04 215.5 611
  256.15 38.0 108
  259.01 5.7 16
  281.96 10.9 31
  297.01 102.5 291
  303.09 18.2 52
  305.06 131.0 372
  306.03 10.3 29
  390.97 352.1 999
  391.96 5.2 15
  416.96 24.5 70
  435.24 5.5 16
  440.98 62.1 176
  461.36 5.7 16
  479.06 16.6 47
  553.10 348.0 987
  553.98 148.2 420
  571.23 104.4 296
  580.14 5.8 16
  603.18 115.7 328
  604.02 32.0 91
  653.09 17.1 49
  697.47 11.4 32
  755.16 13.4 38
  771.95 17.7 50
  841.33 5.7 16
//

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