ACCESSION: MSBNK-BS-BS003610
RECORD_TITLE: Gardenin A; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
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$FOCUSED_ION: PRECURSOR_M/Z 315.09
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0532-0090000000-71066dbdd3367e8634e3
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  255.0292 779 779
  256.0321 114 114
  268.0363 85 85
  269.0446 479 479
  270.0457 76 76
  281.0449 37 37
  283.0240 999 999
  284.0280 179 179
  285.0305 52 52
  297.0398 974 974
  298.0458 453 453
  299.0499 106 106
  313.0706 112 112
//