ACCESSION: MSBNK-BS-BS003054
RECORD_TITLE: Prunetin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.06.22)
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0071
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-3000
AC$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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0090000000-11b97ad586d2e24e7115
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  146.9835 2 2
  157.0114 5 5
  161.0264 3 3
  174.9563 2 2
  201.0381 6 6
  223.0305 2 2
  239.0347 2 2
  240.0422 3 3
  265.1479 3 3
  267.0291 2 2
  268.0383 181 181
  269.0407 30 30
  270.0436 3 3
  274.9756 2 2
  280.9837 3 3
  283.0618 999 999
  284.0650 193 193
  285.0675 26 26
  286.0682 3 3
  292.9826 2 2
  373.0316 4 4
  382.9840 2 2
  388.9991 2 2
  395.0715 3 3
  413.0163 2 2
  417.0578 2 2
  419.0348 2 2
  457.0460 2 2
  557.0062 2 2
  611.0933 2 2
  651.0764 2 2
  673.0671 5 5
//