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MassBank Record: BML01305

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

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

ACCESSION: BML01305
RECORD_TITLE: Sophoricoside; 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 0.779

CH$NAME: Sophoricoside
CH$NAME: 5,7-dihydroxy-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)-4H-chromen-4-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H20O10
CH$EXACT_MASS: 432.105647
CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O
CH$IUPAC: InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2
CH$LINK: CHEMSPIDER 4800150
CH$LINK: PUBCHEM CID:6078194
CH$LINK: INCHIKEY ISQRJFLLIDGZEP-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 5.732
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 431
MS$FOCUSED_ION: PRECURSOR_M/Z 431.0983
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0020900000-015f54f56f342d8592f3
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  101.2607 32 2
  132.0201 26 1
  134.4042 28 1
  135.0094 45 2
  142.0399 42 2
  157.3326 33 2
  199.9423 61 3
  208.7995 35 2
  211.0376 92 4
  212.0463 29 1
  223.037 39 2
  224.0489 35 2
  226.0236 42 2
  239.0331 98 5
  240.0441 25 1
  267.0243 236 12
  268.0375 3336 163
  268.0864 62 3
  268.1158 45 2
  268.1298 25 1
  268.1491 40 2
  268.1892 48 2
  268.2959 24 1
  268.3272 26 1
  268.394 28 1
  268.4751 21 1
  268.6113 20 1
  268.6374 24 1
  268.786 44 2
  269.0345 44 2
  269.0481 503 25
  269.1062 28 1
  269.2023 22 1
  270.0467 20 1
  283.0525 40 2
  299.2592 33 2
  311.0528 103 5
  311.0743 21 1
  323.0633 59 3
  341.0634 35 2
  346.2315 30 1
  359.0934 22 1
  381.3425 27 1
  427.957 23 1
  430.9905 20 1
  431.0982 20428 999
//

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