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MassBank Record: MSBNK-Chubu_Univ-UT002220

Phosphatidylinositol 16:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 8.78; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT002220
RECORD_TITLE: Phosphatidylinositol 16:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 8.78; 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$NAME: Phosphatidylinositol 16:1-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C45H77O13P
CH$EXACT_MASS: 856.51018
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O)COC(=O)CCC=CCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H77O13P/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/h13,15,18-19,22,24,27-30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-26,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1
CH$LINK: INCHIKEY BYKLOOOZTSWGPM-PREZKPSWSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 8.95 min (in paper: 8.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 855.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0024091000-cd69322af5952f2a0d84
PK$ANNOTATION: m/z num type mass error(ppm) formula
  252.94 1 [fa(16:1)-H]- 253.2167551751 -1092 C16H29O2-
  303.26 1 [fa(20:4)-H]- 303.2324052393 91 C20H31O2-
  601.22 1 [lyso_PI(-,20:4)-H2O]- 601.2777738297 -95 C29H46O11P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  241.05 6.9 59
  252.94 30.0 258
  254.01 4.8 41
  296.76 5.3 46
  303.26 21.2 182
  304.22 18.9 163
  389.22 53.9 464
  438.61 10.9 94
  550.96 116.1 999
  552.18 8.3 71
  568.85 72.6 625
  569.67 12.8 110
  601.22 8.1 70
  679.57 27.3 235
  768.12 9.8 84
//

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