ACCESSION: MSBNK-BS-BS003500
RECORD_TITLE: 7,4'-Dimethoxy-5-hydroxyflavanone; LC-ESI-QTOF; MS2; CE:20 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$NAME: 7,4'-Dimethoxy-5-hydroxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₇H₁₆O₅
CH$EXACT_MASS: 300.0998
CH$SMILES: C1(OC)=CC(=C2C(=C1)OC(CC2=O)C3=CC=C(OC)C=C3)O
CH$IUPAC: InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3
CH$LINK: CAS 29424-96-2
CH$LINK: INCHIKEY CKEXCBVNKRHAMX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:321346

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8819-1505.2
AC$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 1120.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 299.0921
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0090000000-5f193ac3a88e0f2d01ec
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  165.0200 125 125
  166.0213 18 18
  191.0353 23 23
  241.0501 41 41
  255.0663 24 24
  256.0725 46 46
  257.0801 18 18
  266.0585 16 16
  267.0663 12 12
  269.0446 80 80
  270.0490 14 14
  271.0987 19 19
  281.0821 25 25
  283.0599 94 94
  284.0680 282 282
  285.0717 49 49
  299.0921 999 999
  300.0948 128 128
  301.0982 25 25
//