ACCESSION: MSBNK-Fiocruz-FIO00080
RECORD_TITLE: Aesculetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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$FOCUSED_ION: BASE_PEAK 123.044000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-df8ba2ed269c599a34fd
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.037400 348.000000 37
  89.037100 159.000000 17
  95.048700 501.000000 53
  105.033800 3483.000000 367
  106.037700 305.000000 32
  123.044000 9485.000000 999
  124.047400 716.000000 75
  133.028400 2727.000000 287
  134.032500 324.000000 34
  179.033600 157.000000 17
//