MassBank Record: CE000028



 Cinchonine; LC-ESI-ITFT; MS; [M+H]+; isotope pattern 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000028
RECORD_TITLE: Cinchonine; LC-ESI-ITFT; MS; [M+H]+; isotope pattern
DATE: 2016.01.19 (2012.04.11)
AUTHORS: , Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Cinchonine CH$COMPOUND_CLASS: Natural Product; Alkaloid CH$FORMULA: C19H22N2O CH$EXACT_MASS: 294.17321 CH$SMILES: C=CC1CN2CCC1CC2[C@H](C3=CC=NC4=CC=CC=C34)O CH$IUPAC: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m0/s1 CH$LINK: PUBCHEM CID:8350 CH$LINK: INCHIKEY KMPWYEUPVWOPIM-QHQSXHFQSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5 AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500 AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 310.709 s AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
PK$SPLASH: splash10-0002-0090000000-fa62bec1a419f241e593 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 295.18042 6189213.0 999 296.183594 1422069.75 230 297.186157 134494.875 22 298.187042 5936.333984 1 //