MassBank Record: BML01273

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Dihydroquercetin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: 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
//