ACCESSION: MSBNK-BS-BS003811
RECORD_TITLE: 2'-Hydroxy-4'-methoxychalcone; LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8812-1505.22
AC$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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0292000000-8f64661e413f7044e4a6
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  112.9853 167 167
  116.9282 81 81
  128.0093 52 52
  144.9229 39 39
  174.9557 64 64
  180.9721 67 67
  195.9968 45 45
  232.9866 26 26
  235.9258 59 59
  242.9429 138 138
  248.9599 253 253
  253.0869 999 999
  254.0902 140 140
  300.9734 23 23
  304.9129 24 24
  310.9299 67 67
  316.9470 131 131
  328.9037 22 22
  353.9535 32 32
  378.9168 69 69
  384.9347 58 58
  396.8909 24 24
  446.9057 35 35
  452.9234 37 37
  514.8937 26 26
  520.9116 26 26
  582.8785 26 26
//