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MassBank Record: MSBNK-Chubu_Univ-UT001980

Phosphatidylinositol 18:1-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.64; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT001980
RECORD_TITLE: Phosphatidylinositol 18:1-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.64; 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$NAME: Phosphatidylinositol 18:1-20:3
CH$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$CHROMATOGRAPHY: RETENTION_TIME 15.36 min (in paper: 15.6 min)
AC$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$SPLASH: splash10-00or-0041593000-a6548fcbd7a08d5715bf
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.14 1 [fa(18:1)-H]- 281.2480553035 -383 C18H33O2-
  305.22 1 [fa(20:3)-H]- 305.2480553035 -91 C20H33O2-
  579.06 1 [lyso_PI(18:1,-)-H2O]- 579.2934238939 -402 C27H48O11P-
  597.16 1 [lyso_PI(18:1,-)]- 597.3039885802 -240 C27H50O12P-
  603.05 1 [lyso_PI(-,20:3)-H2O]- 603.2934238939 -402 C29H48O11P-
  621.49 1 [lyso_PI(-,20:3)]- 621.3039885802 299 C29H50O12P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  281.14 121.2 402
  283.00 10.7 35
  296.95 102.2 339
  303.87 20.0 66
  305.22 32.5 108
  307.06 15.6 52
  315.18 18.7 62
  417.01 223.9 742
  418.18 54.4 180
  437.10 4.6 15
  441.28 12.9 43
  448.77 8.5 28
  579.06 301.3 999
  579.97 90.9 301
  581.28 8.0 27
  597.16 92.0 305
  601.20 11.0 36
  603.05 117.6 390
  604.28 16.1 53
  621.49 24.0 80
  628.60 5.4 18
  712.19 6.3 21
  797.40 6.3 21
//

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