ACCESSION: MSBNK-BS-BS003608
RECORD_TITLE: Gardenin A; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
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$FOCUSED_ION: PRECURSOR_M/Z 313.0703
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-01ot-0096000000-2ea0b99e7858e0d167db
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  255.0307 56 56
  268.0404 43 43
  269.0460 136 136
  270.0471 23 23
  283.0229 271 271
  284.0288 63 63
  297.0399 184 184
  298.0481 911 911
  299.0502 144 144
  313.0703 999 999
  314.0741 188 188
  315.0751 69 69
//