MassBank Record: MSBNK-Washington_State_Univ-BML01273
ACCESSION: MSBNK-Washington_State_Univ-BML01273
RECORD_TITLE: Dihydroquercetin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.594
CH$NAME: Dihydroquercetin
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12O7
CH$EXACT_MASS: 304.058303
CH$SMILES: C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
CH$IUPAC: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H
CH$LINK: CAS
480-18-2
CH$LINK: CHEMSPIDER
458
CH$LINK: PUBCHEM
CID:471
CH$LINK: INCHIKEY
CXQWRCVTCMQVQX-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.365
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 285
MS$FOCUSED_ION: PRECURSOR_M/Z 303.0510
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-002r-0591000000-90f84bcf822f7c829fd2
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
109.0242 23 5
123.0427 29 6
125.0241 1628 357
125.0411 23 5
125.0516 23 5
125.0629 63 14
125.0781 23 5
125.128 22 5
131.4639 25 5
137.0277 29 6
147.0523 21 5
149.0255 37 8
149.0779 26 6
151.0031 123 27
151.0434 69 15
153.0193 150 33
159.3719 22 5
165.0546 28 6
173.0648 23 5
175.0411 168 37
177.0198 944 207
177.0434 28 6
177.0602 46 10
178.9976 206 45
179.0089 31 7
180.0079 56 12
181.008 43 9
181.0165 202 44
189.0539 33 7
197.0508 33 7
199.0392 63 14
201.0162 32 7
216.0381 62 14
216.8935 22 5
217.0486 211 46
219.0248 38 8
230.2218 47 10
231.0662 22 5
238.8306 24 5
241.0502 213 47
243.0319 24 5
257.0425 76 17
259.0589 312 68
259.106 23 5
274.0416 39 9
275.0556 522 115
275.0741 46 10
275.0911 23 5
275.1121 27 6
285.0398 4551 999
285.0888 198 43
285.1161 119 26
285.1521 37 8
285.1947 61 13
285.2609 30 7
285.2935 21 5
285.3378 23 5
285.5096 23 5
285.5516 21 5
285.907 28 6
286.0427 31 7
286.5554 22 5
302.0394 232 51
302.0833 25 5
303.0495 1232 270
//