ACCESSION: MSBNK-BS-BS001196
RECORD_TITLE: 3-Glu-3,4',7-trihydroxyisoflavanone (NMR); LC-ESI-QTOF; MS2; CE:33 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.11.13)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-Glu-3,4',7-trihydroxyisoflavanone (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₁H₂₂O₁₀
CH$EXACT_MASS: 434.1213
CH$SMILES: C1(=CC=C2C(=C1)OCC(C2=O)(C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H22O10/c22-8-15-16(25)17(26)18(27)20(30-15)31-21(10-1-3-11(23)4-2-10)9-29-14-7-12(24)5-6-13(14)19(21)28/h1-7,15-18,20,22-27H,8-9H2/t15-,16-,17+,18-,20+,21?/m1/s1
CH$LINK: INCHIKEY BTODFHHNMFOZHK-FEUJFKKFSA-N
CH$LINK: PUBCHEM CID:134722322

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 33 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
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 225.72 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 433.115
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0090000000-ad24138620d754b730d3
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  108.0216 5 5
  109.0282 15 15
  117.0334 10 10
  135.0093 28 28
  136.0131 3 3
  137.0209 7 7
  137.0257 12 12
  163.0030 6 6
  163.0369 2 2
  164.0094 3 3
  165.0195 23 23
  167.0350 3 3
  223.0447 10 10
  224.0470 26 26
  225.0541 36 36
  243.0654 70 70
  244.0679 4 4
  252.0401 5 5
  253.0503 999 999
  254.0533 153 153
  255.0582 12 12
  271.0603 45 45
  327.0716 48 48
  328.0788 3 3
  433.1128 124 124
  434.1171 26 26
//