MassBank Record: MSBNK-BS-BS003609
ACCESSION: MSBNK-BS-BS003609
RECORD_TITLE: Gardenin A; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$SPLASH: splash10-0a4i-0090000000-3c035a754493656dc09e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
225.0548 23 23
240.0398 27 27
255.0291 999 999
256.0333 175 175
257.0361 28 28
269.0453 152 152
281.0461 26 26
283.0236 131 131
295.0236 33 33
297.0391 258 258
298.0439 50 50
//
system version 2.2.6-SNAPSHOT