ACCESSION: MSBNK-BS-BS003367
RECORD_TITLE: Naringenin-7-O-glucoside; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.11.19)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Naringenin-7-O-glucoside
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₁H₂₂O₁₀
CH$EXACT_MASS: 434.1213
CH$SMILES: C1([C@]([H])(OC2=C(C(=C(C(=C2C1=O)O[H])[H])O[C@@]3([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O3)C(O[H])([H])[H])O[H])O[H])O[H])[H])C4=C(C(=C(C(=C4[H])[H])O[H])[H])[H])([H])[H]
CH$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
CH$LINK: PUBCHEM CID:92794

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8799-1505.18
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 375 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0000900030-213d48a9fc89249d0aeb
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  271.0658 54 54
  433.1213 999 999
  434.1245 167 167
  435.1269 24 24
  479.1274 49 49
  867.2495 312 312
  867.7498 34 34
  868.2531 126 126
  869.2555 29 29
  1084.3112 28 28
  1084.8140 30 30
  1301.8774 21 21
//