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MassBank Record: BML01279

Dihydroquercetin; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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