MassBank Record: FIO00257



 delta-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: FIO00257
RECORD_TITLE: delta-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] CB091_delta-Undecalactone_pos_10eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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$FOCUSED_ION: BASE_PEAK 167.143200 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014j-0900000000-4cf33707c33ef41bd63c PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 83.085200 567.000000 38 93.070100 228.000000 15 95.085900 364.000000 24 97.065000 660.000000 44 101.059400 219.000000 15 107.085200 445.000000 30 109.101300 706.000000 47 111.080500 1062.000000 71 115.075400 666.000000 44 121.101400 507.000000 34 123.116800 443.000000 29 125.132600 990.000000 66 129.091300 676.000000 45 139.148300 185.000000 12 143.106800 340.000000 23 149.132600 13901.000000 925 150.136200 1491.000000 99 167.143200 15017.000000 999 168.146700 1679.000000 112 185.153700 5745.000000 382 186.156900 646.000000 43 187.157800 360.000000 24 //