MassBank Record: FIO00259



 gamma-Undecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00259
RECORD_TITLE: gamma-Undecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2016.01.19 (Created 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] CB092_gamma-Undecalactone_pos_10eV_CB000039.txt

CH$NAME: gamma-Undecalactone CH$COMPOUND_CLASS: Natural Product; Fatty acyl CH$FORMULA: C11H20O2 CH$EXACT_MASS: 184.14633 CH$SMILES: CCCCCCC[C@@H](C1)OC(=O)C1 CH$IUPAC: InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1 CH$LINK: CAS 104-67-6 CH$LINK: KEGG C08571 CH$LINK: KNAPSACK C00001329 CH$LINK: NIKKAJI J1.182G CH$LINK: PUBCHEM 10764
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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$FOCUSED_ION: BASE_PEAK 149.132800 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014j-0900000000-2a065423c40b3cf24d01 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 83.085200 2097.000000 38 93.069900 958.000000 18 95.085600 1042.000000 19 97.065000 2451.000000 45 101.059800 848.000000 16 107.085700 1879.000000 34 109.101400 2839.000000 52 111.080600 3763.000000 69 115.075600 2428.000000 45 121.101500 1972.000000 36 123.117100 1547.000000 28 125.132800 3404.000000 62 129.091300 2204.000000 40 143.106900 980.000000 18 149.132800 54460.000000 999 150.136200 5563.000000 102 167.143400 53233.000000 976 168.146800 5628.000000 103 185.153800 11803.000000 217 186.157500 1185.000000 22 //