MassBank Record: FIO00048



 Dihydrojasmone; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00048
RECORD_TITLE: Dihydrojasmone; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (2013.03.13)
AUTHORS: , Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB022_Dihydrojasmone_pos_20eV_CB000012.txt

CH$NAME: Dihydrojasmone CH$COMPOUND_CLASS: Natural Product; Fatty acyl CH$FORMULA: C11H18O CH$EXACT_MASS: 166.13577 CH$SMILES: CCCCCC(=C(C)1)C(=O)CC1 CH$IUPAC: InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3 CH$LINK: CAS 1128-08-1 CH$LINK: CHEMSPIDER 56166 CH$LINK: PUBCHEM 62378 CH$LINK: INCHIKEY YCIXWYOBMVNGTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4051584
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 167.143200 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0900000000-05d13aeec0ec1585b4fa PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 81.069500 597.000000 11 93.069900 2941.000000 53 95.085500 1079.000000 19 97.064800 4991.000000 90 107.085600 2197.000000 40 109.065000 2096.000000 38 111.080500 10005.000000 180 112.083900 769.000000 14 123.080600 2248.000000 40 125.096200 9523.000000 171 126.099500 719.000000 13 127.075500 787.000000 14 137.096100 1535.000000 28 139.111900 1537.000000 28 167.143200 55556.000000 999 168.146600 7190.000000 129 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)