MassBank Record: FIO00084



 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: FIO00084
RECORD_TITLE: Aesculetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
DATE: 2016.01.19 (Created 2013.04.08)
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_neg_30eV_000010.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 NEGATIVE 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 133.029400 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0561-0900000000-51a6f720320ed2c06bad PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 89.040200 513.000000 165 93.035000 395.000000 127 95.050000 206.000000 66 97.029300 117.000000 38 105.035000 1960.000000 629 106.038000 166.000000 53 107.013700 156.000000 50 109.029400 110.000000 35 121.029500 1033.000000 331 125.024600 275.000000 88 131.013600 115.000000 37 133.029400 3114.000000 999 134.033200 312.000000 100 139.040300 410.000000 132 148.016400 105.000000 34 149.024500 2040.000000 654 150.028400 203.000000 65 177.019500 2344.000000 752 178.023000 273.000000 88 //