MassBank Record: MSBNK-BS-BS003532
ACCESSION: MSBNK-BS-BS003532
RECORD_TITLE: 5,6-Dihydroxy-3',4'-dimethoxyflavanone; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.21)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: 5,6-Dihydroxy-3',4'-dimethoxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C17H16O6
CH$EXACT_MASS: 316.0947
CH$SMILES: C1=C(C(=C2C(=C1)OC(CC2=O)C3=CC=C(OC)C(OC)=C3)O)O
CH$IUPAC: InChI=1S/C17H16O6/c1-21-12-5-3-9(7-15(12)22-2)14-8-11(19)16-13(23-14)6-4-10(18)17(16)20/h3-7,14,18,20H,8H2,1-2H3
CH$LINK: INCHIKEY
IXPQVGYEEBKAPR-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:133052631
AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8773-1505.16
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 700.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0009004000-481f78bd0e21f990fd38
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
271.0980 17 17
273.0782 16 16
297.0780 25 25
300.0653 16 16
313.0737 42 42
314.0776 13 13
315.0894 999 999
316.0926 151 151
317.0944 21 21
331.0843 13 13
383.0761 15 15
556.0020 22 22
637.1921 36 36
638.1952 12 12
653.1664 397 397
654.1698 138 138
655.1708 27 27
721.1544 17 17
985.2315 33 33
986.2346 18 18
989.2301 15 15
990.2349 11 11
991.2448 11 11
1022.1786 10 10
//
system version 2.2.8-SNAPSHOT