ACCESSION: MSBNK-Fiocruz-FIO00081
RECORD_TITLE: Aesculetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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
CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3075383

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 50 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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 123.044600
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05fr-1900000000-27b50b8924af5378d7b0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  77.037300 330.000000 174
  95.049100 396.000000 208
  105.034700 1466.000000 772
  123.044600 1898.000000 999
  133.029100 385.000000 203
//