ACCESSION: MSBNK-BS-BS003809
RECORD_TITLE: 2'-Hydroxy-4'-methoxychalcone; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.08)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 2'-Hydroxy-4'-methoxychalcone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₄O₃
CH$EXACT_MASS: 254.0943
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C(=O)/C(=C(/C2=C(C(=C(C(=C2[H])[H])[H])[H])[H])\[H])/[H])O[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C16H14O3/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h2-11,18H,1H3/b10-7+
CH$LINK: CAS 52923-29-2
CH$LINK: INCHIKEY GUNGQVJAKLIYDG-JXMROGBWSA-N
CH$LINK: PUBCHEM CID:5380645

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 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8813-1505.22
AC$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 1254.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 253.0867
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0f79-0090000000-ceb8f7c394ab6e1c2463
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  108.0208 119 119
  237.0551 592 592
  238.0629 414 414
  239.0638 126 126
  253.0867 999 999
  254.0892 90 90
//