MassBank Record: MSBNK-BS-BS003056
ACCESSION: MSBNK-BS-BS003056
RECORD_TITLE: Prunetin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.15)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: Prunetin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C16H12O5
CH$EXACT_MASS: 284.0685
CH$SMILES: C(OC1=C(C(=C2C(=C1[H])OC(=C(C2=O)C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])[H])O[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
CH$LINK: CAS
552-59-0
CH$LINK: COMPTOX
DTXSID3022530
CH$LINK: INCHIKEY
KQMVAGISDHMXJJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:5281804
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 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8799-1505.19
AC$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$CHROMATOGRAPHY: RETENTION_TIME 871.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 283.064
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0090000000-6db4d2441911d696b121
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
211.0418 32 32
223.0427 76 76
224.0500 64 64
226.0300 52 52
239.0376 265 265
240.0438 168 168
267.0322 234 234
268.0397 999 999
269.0439 173 173
270.0469 32 32
283.0640 27 27
//