ACCESSION: MSBNK-BS-BS001031
RECORD_TITLE: 3-O-Neohesperidoside Quercetin (NMR); LC-ESI-QTOF; MS2; CE:52 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$MASS_SPECTROMETRY: COLLISION_ENERGY 52 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 10
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
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$FOCUSED_ION: PRECURSOR_M/Z 1219.242
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4j-0011609000-8392aeb738fdfdb790a0
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  125.0313 1 1
  151.0106 3 3
  227.0400 1 1
  227.0512 1 1
  229.0583 1 1
  255.0384 2 2
  271.0364 13 13
  272.0432 1 1
  273.0558 1 1
  297.0567 1 1
  297.0771 4 4
  298.0217 1 1
  299.0335 159 159
  300.0393 38 38
  300.5077 1 1
  301.0495 144 144
  302.0529 24 24
  303.0544 4 4
  315.0292 1 1
  315.0878 1 1
  316.0363 1 1
  317.0464 2 2
  318.0457 2 2
  325.0704 3 3
  329.0406 1 1
  343.0618 3 3
  405.1002 1 1
  418.1089 1 1
  441.0974 1 1
  444.8274 1 1
  445.0983 13 13
  445.2258 1 1
  445.6113 1 1
  446.1071 560 560
  446.7385 1 1
  447.0552 1 1
  447.1133 327 327
  448.0687 1 1
  448.1165 64 64
  449.1198 11 11
  450.1118 2 2
  460.0780 1 1
  460.0910 1 1
  461.0955 12 12
  462.1060 4 4
  463.1101 103 103
  464.1148 19 19
  465.1192 4 4
  466.1158 1 1
  479.1104 1 1
  489.1346 1 1
  574.1192 1 1
  606.2408 1 1
  606.7532 1 1
  607.1409 1 1
  607.1609 187 187
  607.2419 1 1
  607.8054 1 1
  608.1041 1 1
  608.1635 55 55
  608.3059 1 1
  608.3745 1 1
  608.4421 1 1
  608.6838 1 1
  608.8672 1 1
  608.8965 1 1
  608.9496 1 1
  609.1763 999 999
  609.2708 1 1
  609.3167 1 1
  609.3536 1 1
  609.3887 1 1
  609.4539 1 1
  610.1138 2 2
  610.1793 287 287
  611.0898 1 1
  611.1817 60 60
  612.1860 8 8
  613.1897 2 2
  613.6876 1 1
  613.8470 1 1
  949.8274 1 1
  1217.3684 1 1
  1620.2305 1 1
  1736.6554 1 1
//