ACCESSION: MSBNK-Fiocruz-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
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 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_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$FOCUSED_ION: BASE_PEAK 133.029400
MS$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
//