MassBank Record: TY000162

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Prunin; LC-ESI-ITTOF; MS2; [M-H]-

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

ACCESSION: TY000162
RECORD_TITLE: Prunin; LC-ESI-ITTOF; MS2; [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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 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 12.272017 min
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: BASE_PEAK 271.067900
MS$FOCUSED_ION: PRECURSOR_M/Z 433.111600

PK$SPLASH: splash10-00di-0090000000-e0d8a434891619eb3eeb
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  151.001300 110674.000000 69
  152.006700 9982.000000 6
  177.021900 53156.000000 33
  270.957200 12544.000000 8
  271.067900 1608537.000000 999
  271.210300 32571.000000 20
  271.352800 37009.000000 23
  271.542800 18561.000000 12
  271.796200 6128.000000 4
  272.065600 330299.000000 205
  273.065100 26169.000000 16
  313.067000 7312.000000 5
//