MassBank Record: MSBNK-Washington_State_Univ-BML01279
ACCESSION: MSBNK-Washington_State_Univ-BML01279
RECORD_TITLE: Dihydroquercetin; LC-ESI-QTOF; MS2; CE 40 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 40 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$SPLASH: splash10-0fi0-0900000000-e111605e3aa4c369782e
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
103.0534 36 48
105.0344 61 81
107.0137 134 178
107.0437 27 36
109.03 136 180
111.0079 42 56
115.0534 22 29
119.0486 28 37
121.0293 127 168
122.0378 74 98
123.0454 459 608
124.0158 141 187
125.0233 754 999
125.0404 24 32
125.0624 24 32
129.0325 36 48
130.041 29 38
143.0501 80 106
145.0296 65 86
146.0418 60 79
147.0459 28 37
148.0551 34 45
149.026 64 85
150.0316 242 321
151.0039 263 348
151.0366 89 118
151.0632 22 29
152.0111 86 114
153.0169 38 50
157.0347 47 62
159.0445 52 69
161.0597 20 26
164.0489 45 60
171.0468 61 81
173.0143 22 29
173.0244 38 50
174.0315 98 130
175.0405 153 203
176.0152 20 26
184.0465 23 30
185.0559 34 45
187.0398 45 60
188.0429 60 79
188.0542 23 30
189.0557 23 30
193.0488 24 32
199.044 34 45
201.0187 30 40
207.0218 20 26
209.6871 24 32
217.0453 41 54
259.3664 22 29
//