MassBank Record: BML01276

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Dihydroquercetin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: 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
//