ACCESSION: MSBNK-BS-BS001032
RECORD_TITLE: 3-O-Neohesperidoside Quercetin (NMR); LC-ESI-QTOF; MS2; CE:38 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.12.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-O-Neohesperidoside Quercetin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₇H₃₀O₁₆
CH$EXACT_MASS: 610.1534
CH$SMILES: C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)O)O)CO)C5=CC=C(C(=C5)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1
CH$LINK: COMPTOX DTXSID70952123
CH$LINK: INCHIKEY FYBMGZSDYDNBFX-GXPPAHCZSA-N
CH$LINK: PUBCHEM CID:5491657

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 38 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000
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 259.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 609.1166
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0092500000-d5f78f2fcce630d194ac
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  107.0190 2 2
  109.0349 1 1
  133.0291 1 1
  151.0110 13 13
  152.0136 1 1
  153.0258 1 1
  159.0517 1 1
  161.0307 1 1
  163.0123 2 2
  165.0289 2 2
  175.0156 1 1
  175.0480 1 1
  179.0058 3 3
  185.0760 1 1
  187.0504 1 1
  190.0334 1 1
  191.0052 1 1
  199.0483 2 2
  201.0270 1 1
  201.0668 1 1
  211.0514 1 1
  214.0380 1 1
  215.0463 2 2
  216.0495 1 1
  225.0268 1 1
  226.0376 6 6
  227.0454 18 18
  228.0476 3 3
  229.0275 2 2
  229.0614 9 9
  230.0319 1 1
  231.0408 3 3
  239.0462 1 1
  241.0244 9 9
  241.0632 1 1
  242.0331 18 18
  243.0410 37 37
  244.0450 5 5
  245.0217 6 6
  245.0558 3 3
  246.0242 1 1
  253.0215 1 1
  253.0618 1 1
  254.0337 10 10
  255.0428 36 36
  256.0456 8 8
  257.0572 5 5
  259.0391 1 1
  267.0406 1 1
  270.0307 21 21
  271.0253 1 1
  271.0377 427 427
  272.0411 63 63
  273.0486 14 14
  274.0489 1 1
  281.0240 1 1
  282.0302 3 3
  283.0367 4 4
  284.0456 2 2
  285.0528 2 2
  286.0576 1 1
  287.0341 1 1
  294.0346 1 1
  295.0385 1 1
  296.0439 1 1
  297.0199 2 2
  297.0531 1 1
  297.0794 2 2
  298.0251 9 9
  298.9898 1 1
  299.0341 999 999
  300.0386 205 205
  301.0492 292 292
  302.0523 43 43
  303.0531 8 8
  311.0364 1 1
  312.0444 1 1
  313.0510 2 2
  314.0558 1 1
  315.0781 1 1
  325.0726 2 2
  341.0462 2 2
  342.0512 1 1
  343.0644 3 3
  373.0714 1 1
  389.1040 1 1
  401.1074 1 1
  402.1113 1 1
  417.0981 3 3
  417.1086 1 1
  418.1008 1 1
  444.0885 1 1
  445.0992 60 60
  446.1072 510 510
  447.1137 251 251
  447.1806 1 1
  448.1154 46 46
  449.1178 7 7
  450.1189 1 1
  459.1152 2 2
  461.0932 3 3
  462.0985 2 2
  463.1106 67 67
  464.1152 13 13
  465.1006 1 1
  465.1157 2 2
  487.1102 3 3
  488.1139 1 1
  489.1271 1 1
  607.1548 3 3
  609.1760 104 104
  610.1639 1 1
  610.1797 24 24
  611.1844 7 7
  612.1844 1 1
//