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MassBank Record: MSBNK-Chubu_Univ-UT001966

Phosphatidylinositol 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.24; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT001966
RECORD_TITLE: Phosphatidylinositol 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.24; Exp: 2
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$CHROMATOGRAPHY: RETENTION_TIME 15.99 min (in paper: 16.2 min)
AC$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$SPLASH: splash10-0zfr-0045091000-649b4eab6f439ab363e6
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.11 1 [fa(16:0)-H]- 255.2324052393 -479 C16H31O2-
  305.21 1 [fa(20:3)-H]- 305.2480553035 -124 C20H33O2-
  553.16 1 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -212 C25H46O11P-
  571.13 1 [lyso_PI(16:0,-)]- 571.288338516 -276 C25H48O12P-
  603.15 1 [lyso_PI(-,20:3)-H2O]- 603.2934238939 -237 C29H48O11P-
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  240.96 47.1 57
  255.11 321.7 386
  256.35 46.0 55
  258.88 34.6 42
  281.30 24.3 29
  296.75 129.3 155
  305.21 231.1 278
  306.07 37.9 46
  314.88 10.2 12
  391.09 442.8 532
  408.88 9.6 12
  440.94 43.1 52
  442.08 18.1 22
  523.05 12.5 15
  553.16 831.7 999
  554.18 98.3 118
  571.13 178.4 214
  572.33 19.3 23
  578.95 5.7 7
  603.15 120.9 145
  604.16 36.2 43
  621.75 13.6 16
  654.08 16.9 20
  697.12 5.7 7
  741.43 15.3 18
  755.11 32.9 40
  772.16 34.5 41
  777.24 5.1 6
//

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