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MassBank Record: MSBNK-Washington_State_Univ-BML01310

Sophoricoside; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: MSBNK-Washington_State_Univ-BML01310
RECORD_TITLE: Sophoricoside; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 268
MS$FOCUSED_ION: PRECURSOR_M/Z 431.0983
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0090000000-f5d0739e6875575d8e91
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  119.0472 64 3
  120.0203 26 1
  132.0208 431 23
  133.0335 33 2
  134.0405 75 4
  135.0001 21 1
  135.0084 328 18
  135.753 29 2
  141.0615 38 2
  142.04 26 1
  143.7565 28 2
  147.0097 50 3
  151.0061 29 2
  154.0408 68 4
  167.0509 120 7
  169.0596 27 1
  172.0531 34 2
  176.0135 30 2
  179.0468 29 2
  180.0676 42 2
  182.0417 42 2
  183.0401 53 3
  184.053 75 4
  187.9315 28 2
  194.03 23 1
  195.0487 200 11
  196.0547 193 10
  198.0299 39 2
  199.0182 25 1
  199.0345 34 2
  199.0445 25 1
  210.0385 22 1
  211.039 592 32
  211.0875 40 2
  212.0242 24 1
  212.0481 448 24
  212.0649 27 1
  215.3653 30 2
  222.0338 33 2
  223.0413 455 25
  223.0774 27 1
  224.0469 463 25
  224.0785 21 1
  226.0314 322 17
  226.0659 27 1
  239.0342 1773 96
  239.0787 48 3
  239.1446 24 1
  239.1758 30 2
  240.0428 773 42
  240.0866 28 2
  241.0511 58 3
  247.9366 28 2
  250.0265 26 1
  254.0508 22 1
  262.9776 30 2
  266.985 24 1
  267.0299 2298 125
  267.077 109 6
  267.111 44 2
  267.1339 33 2
  267.1816 29 2
  267.3286 22 1
  267.383 22 1
  267.4249 25 1
  267.5197 29 2
  267.5867 21 1
  267.6162 32 2
  267.6682 29 2
  268.0372 18386 999
  268.0857 584 32
  268.1157 336 18
  268.1413 129 7
  268.1853 242 13
  268.2367 31 2
  268.2497 76 4
  268.2761 68 4
  268.3015 62 3
  268.33 91 5
  268.3872 90 5
  268.4392 33 2
  268.4636 76 4
  268.493 67 4
  268.5155 40 2
  268.5503 55 3
  268.5855 35 2
  268.6245 69 4
  268.6796 64 3
  268.7146 91 5
  268.7457 52 3
  268.7775 36 2
  268.8028 21 1
  268.8199 41 2
  268.8814 44 2
  268.9013 29 2
  268.9487 30 2
  268.9673 47 3
  269.046 1567 85
  269.1033 101 5
  269.155 52 3
  269.1932 48 3
  269.2226 22 1
  269.3409 69 4
  269.3754 22 1
  269.4045 37 2
  269.4358 35 2
  269.4683 36 2
  269.5104 49 3
  269.6181 29 2
  269.6492 24 1
  269.7877 23 1
  269.8163 27 1
  269.8412 21 1
  270.0494 30 2
  270.7183 21 1
  281.0519 31 2
  282.0479 112 6
  283.0564 109 6
  283.1318 31 2
  311.0585 102 6
  361.8282 27 1
  431.0984 865 47
//

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