ACCESSION: MSBNK-BS-BS003816
RECORD_TITLE: 2'-Hydroxy-4-methoxychalcone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.07)
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(=C(/C(=O)C2=C(C(=C(C(=C2O[H])[H])[H])[H])[H])\[H])/[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C16H14O3/c1-19-13-9-6-12(7-10-13)8-11-16(18)14-4-2-3-5-15(14)17/h2-11,17H,1H3/b11-8+
CH$LINK: CAS 34000-29-8
CH$LINK: INCHIKEY NXBNYUSXDBHELA-DHZHZOJOSA-N
CH$LINK: PUBCHEM CID:5331295

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 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8801-1505.26
AC$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 1221 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0291000000-0f1bb7a4b05ecc00f54d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  112.9861 125 125
  116.9291 80 80
  128.0105 50 50
  174.9563 54 54
  180.9733 55 55
  235.9270 51 51
  242.9439 107 107
  248.9607 214 214
  253.0870 999 999
  254.0901 146 146
  310.9318 61 61
  316.9485 119 119
  378.9192 58 58
  384.9362 47 47
//