MassBank Record: MSBNK-BS-BS003766
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
//
system version 2.2.6-SNAPSHOT