ACCESSION: MSBNK-BS-BS003767
RECORD_TITLE: 4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?); LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₈H₁₈O₅
CH$EXACT_MASS: 314.1154
CH$SMILES: COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC=C(C=C2)O)OC
CH$IUPAC: InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+
CH$LINK: INCHIKEY ZWNLSRDFHQCTQW-RMKNXTFCSA-N
CH$LINK: PUBCHEM CID:5986673

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 0.013
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8799-1505.2
AC$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 742.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 313.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0190000000-34aabcc8b5642c88250d
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  116.0288 82 82
  117.0352 285 285
  119.0503 63 63
  121.0287 86 86
  124.0150 119 119
  132.0584 49 49
  137.0234 82 82
  138.0311 71 71
  145.0289 151 151
  149.0232 59 59
  164.0105 99 99
  179.0340 66 66
  207.0466 48 48
  212.0459 60 60
  222.0654 67 67
  223.0390 354 354
  223.0778 72 72
  224.0481 163 163
  225.0555 52 52
  227.0714 157 157
  237.0578 145 145
  238.0624 109 109
  239.0351 479 479
  240.0423 368 368
  241.0480 101 101
  251.0346 52 52
  252.0434 725 725
  253.0452 173 173
  254.0546 57 57
  255.0653 133 133
  257.0810 58 58
  265.0503 100 100
  266.0601 289 289
  267.0307 56 56
  267.0660 233 233
  268.0385 999 999
  268.0676 50 50
  269.0388 125 125
  270.0434 56 56
  281.0837 190 190
  282.0514 121 121
  283.0603 165 165
  297.0803 47 47
//