MassBank Record: FIO00258



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

ACCESSION: FIO00258
RECORD_TITLE: delta-Undecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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] CB091_delta-Undecalactone_pos_20eV_CB000038.txt

CH$NAME: delta-Undecalactone CH$COMPOUND_CLASS: Natural Product; Fatty acyl CH$FORMULA: C11H20O2 CH$EXACT_MASS: 184.14633 CH$SMILES: CCCCCCC(C1)OC(=O)CC1 CH$IUPAC: InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3 CH$LINK: CAS 710-04-3 CH$LINK: CHEMSPIDER 55148 CH$LINK: PUBCHEM 61204
AC$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$FOCUSED_ION: BASE_PEAK 149.132200 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-052b-4900000000-85b679e3b7dca3c8614d PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 81.070000 112.000000 60 83.085100 978.000000 524 93.069400 483.000000 259 95.085300 314.000000 168 97.064700 618.000000 331 107.085500 912.000000 489 109.100700 433.000000 232 111.080400 543.000000 291 121.100800 486.000000 260 123.116900 211.000000 113 125.096000 424.000000 227 149.132200 1865.000000 999 150.135900 195.000000 104 167.142400 335.000000 179 //