ACCESSION: MSBNK-BS-BS003766
RECORD_TITLE: 4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?); LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: PRECURSOR_M/Z 313.1093
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0159-0190000000-1cb467a0ee587800d6be
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  109.0277 36 36
  117.0342 90 90
  119.0499 34 34
  124.0164 26 26
  132.0555 24 24
  133.0641 29 29
  137.0571 42 42
  138.0301 48 48
  139.0380 82 82
  145.0277 100 100
  149.0232 25 25
  159.0440 26 26
  164.0110 34 34
  165.0178 43 43
  166.0240 27 27
  177.0175 48 48
  179.0346 27 27
  192.0434 24 24
  223.0402 79 79
  224.0472 34 34
  225.0515 26 26
  227.0704 29 29
  237.0569 52 52
  238.0609 62 62
  239.0356 66 66
  239.0700 25 25
  240.0418 65 65
  241.0470 35 35
  249.0587 33 33
  251.0350 29 29
  251.0748 31 31
  252.0430 321 321
  252.0773 30 30
  253.0485 61 61
  254.0540 34 34
  255.0658 228 228
  256.0717 33 33
  257.0813 111 111
  265.0515 31 31
  266.0594 236 236
  267.0660 999 999
  268.0379 647 647
  268.0691 139 139
  269.0422 106 106
  269.0733 29 29
  270.0421 23 23
  279.0703 34 34
  281.0837 302 302
  282.0564 49 49
  282.0853 55 55
  283.0621 949 949
  284.0665 148 148
  285.0705 23 23
  297.0784 64 64
  298.0867 150 150
  299.0860 31 31
  313.1093 229 229
  314.1110 69 69
//