MassBank Record: FIO00079



 Aesculetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00079
RECORD_TITLE: Aesculetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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] CB031_Aesculetin_pos_30eV_CB000017.txt

CH$NAME: Aesculetin CH$COMPOUND_CLASS: Natural Product; Phenylpropanoid CH$FORMULA: C9H6O4 CH$EXACT_MASS: 178.02661 CH$SMILES: O=C(C=2)Oc(c1)c(C2)cc(O)c(O)1 CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: CHEBI 490095 CH$LINK: KEGG C09263 CH$LINK: KNAPSACK C00002471 CH$LINK: NIKKAJI J5.493C CH$LINK: PUBCHEM 11454
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 30 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 123.044200 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0900000000-01cff2483b03717e8be3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 95.049300 427.000000 16 105.033700 3418.000000 125 117.033800 464.000000 17 123.044200 27302.000000 999 124.047700 2058.000000 75 133.028700 12153.000000 445 134.032100 1102.000000 40 135.044200 737.000000 27 151.039000 1334.000000 49 179.033900 4938.000000 181 180.037200 466.000000 17 //