MassBank Record: MSBNK-BS-BS003767
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
//
system version 2.2.8-SNAPSHOT