MassBank Record: MSBNK-Washington_State_Univ-BML01276
ACCESSION: MSBNK-Washington_State_Univ-BML01276
RECORD_TITLE: Dihydroquercetin; LC-ESI-QTOF; MS2; CE 20 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 20 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 125
MS$FOCUSED_ION: PRECURSOR_M/Z 303.0510
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0930000000-7a309863baae08f946b8
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
107.0115 49 18
109.0276 38 14
109.0313 49 18
121.0287 77 29
122.036 32 12
123.0432 48 18
123.0503 23 9
125.0243 2684 999
125.0576 41 15
125.0659 63 23
125.1009 23 9
125.1255 36 13
125.7053 22 8
133.0303 40 15
137.0214 80 30
145.0683 20 7
146.0345 26 10
149.0225 143 53
150.0303 90 33
151.0037 317 118
151.0402 257 96
152.0101 237 88
153.0175 393 146
161.021 74 28
171.0438 60 22
173.0282 26 10
173.0611 37 14
174.0292 43 16
175.0391 630 234
175.0654 23 9
177.0193 431 160
177.8714 22 8
178.9985 245 91
179.0522 22 8
180.0056 87 32
181.0171 92 34
188.0443 42 16
189.0578 99 37
191.0746 26 10
193.0504 116 43
197.0652 48 18
199.0393 324 121
200.0087 20 7
201.0213 81 30
202.0253 24 9
213.0512 40 15
216.038 64 24
217.0486 485 181
217.0997 24 9
219.0383 45 17
231.0597 64 24
231.0711 28 10
241.0542 258 96
242.0138 39 15
243.0265 64 24
257.0462 128 48
259.0576 167 62
274.0454 66 25
275.0554 124 46
285.0408 834 310
285.0812 31 12
285.1268 22 8
303.038 35 13
//