MassBank Record: TY000160

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Prunin; LC-ESI-ITTOF; MS; [M+H]+

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

ACCESSION: TY000160
RECORD_TITLE: Prunin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Prunin
CH$NAME: (2S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: (S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: (-)-Naringenin 7-beta-D-glucoside
CH$NAME: 4',5,7-Trihydroxyflavanone 7-O-beta-D-glucopyranoside
CH$NAME: Naringenin 7-O-glucoside
CH$NAME: Naringenin 7-O-beta-D-glucopyranoside
CH$NAME: Naringenin 7-O-beta-D-glucoside
CH$NAME: Naringenin 7-glucoside
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C21H22O10
CH$EXACT_MASS: 434.121300000000019281287677586078643798828125
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)CC(c(c3)ccc(O)c3)2
CH$IUPAC: InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
CH$LINK: CAS 529-55-5
CH$LINK: INCHIKEY DLIKSSGEMUFQOK-SFTVRKLSSA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.293333 min
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: BASE_PEAK 273.067800

PK$SPLASH: splash10-00di-0090400000-471a2ce3e5d9c66814e2
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  252.141800 8369.000000 9
  265.388900 3492.000000 4
  273.067800 977764.000000 999
  273.226600 16497.000000 17
  273.369600 17416.000000 18
  273.576200 13732.000000 14
  273.798700 6689.000000 7
  274.085000 169893.000000 174
  275.072300 25130.000000 26
  298.187000 3492.000000 4
  306.121500 3492.000000 4
  321.423700 3492.000000 4
  326.404800 3492.000000 4
  342.929100 9885.000000 10
  360.590900 3492.000000 4
  378.322300 3492.000000 4
  402.664700 3492.000000 4
  417.120000 11565.000000 12
  419.301400 3492.000000 4
  433.109200 3492.000000 4
  435.131500 407579.000000 416
  435.492400 7813.000000 8
  435.793300 5505.000000 6
  436.134400 96724.000000 99
  437.138400 14784.000000 15
  449.093500 9907.000000 10
  471.190200 19715.000000 20
  472.171100 3492.000000 4
  474.701200 3492.000000 4
  534.426100 3492.000000 4
  597.173100 3492.000000 4
  642.407900 13246.000000 14
  667.592200 3492.000000 4
  684.206500 9885.000000 10
  692.046600 3492.000000 4
  696.985100 3492.000000 4
  749.071100 3492.000000 4
  802.598300 3492.000000 4
  1003.638100 3492.000000 4
  1079.678000 3492.000000 4
  1132.862100 3492.000000 4
  1164.126800 3492.000000 4
  1165.438800 3492.000000 4
  1330.755200 3492.000000 4
  1339.182100 3492.000000 4
  1390.302200 3492.000000 4
  1510.916100 3492.000000 4
  1593.064900 3492.000000 4
  1821.136200 3492.000000 4
  1865.615500 3492.000000 4
//