ACCESSION: MSBNK-BS-BS003611
RECORD_TITLE: Gardenin A; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.11.23)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Gardenin A
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₁H₂₂O₉
CH$EXACT_MASS: 418.1264
CH$SMILES: C(OC1=C(C(=C(C(=C1OC([H])([H])[H])OC([H])([H])[H])[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3O[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-16(23)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3
CH$LINK: CAS 21187-73-5
CH$LINK: COMPTOX DTXSID30175417
CH$LINK: INCHIKEY MQBFFYQCZCKSBX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:261859

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8825-1505.24
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 768 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03di-0009000000-3392b930c7dbdf6b9413
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  112.9857 11 11
  116.9283 10 10
  221.0820 9 9
  235.9251 10 10
  242.9427 13 13
  248.9588 11 11
  289.0687 10 10
  304.9133 7 7
  313.0716 999 999
  314.0749 119 119
  315.0773 19 19
  349.0490 7 7
  381.0592 20 20
  627.1506 76 76
  628.1547 24 24
//