ACCESSION: MSBNK-BS-BS003563
RECORD_TITLE: Sakuranetin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.24)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Sakuranetin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₄O₅
CH$EXACT_MASS: 286.0841
CH$SMILES: C(OC1=C(C(=C2C(=O)C(C(OC2=C1[H])(C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])[H])([H])[H])O[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3
CH$LINK: CAS 2957-21-3
CH$LINK: COMPTOX DTXSID10874774
CH$LINK: INCHIKEY DJOJDHGQRNZXQQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:348130

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 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8822-1505.21
AC$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 837 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 285
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0900000000-7535b8883dd8a23b0d03
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  108.0205 4 4
  117.0351 12 12
  118.0390 2 2
  119.0507 999 999
  120.0540 65 65
  121.0301 17 17
  121.0567 3 3
  122.0022 3 3
  124.0174 2 2
  136.0175 3 3
  145.0313 2 2
  148.0173 2 2
  149.9963 25 25
  151.0012 1 1
  164.0108 3 3
  165.0199 22 22
  166.0239 2 2
  180.0585 2 2
  252.0398 2 2
  269.0461 2 2
//