ACCESSION: MSBNK-BS-BS003657
RECORD_TITLE: Neohesperidin dihydrochalcone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Neohesperidin dihydrochalcone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₈H₃₆O₁₅
CH$EXACT_MASS: 612.2054
CH$SMILES: C(C1(C(C(C(C(O1)(OC2(C(C(C(OC2(OC3=C(C(=C(C(=C3[H])O[H])C(=O)C(C(C4=C(C(=C(C(=C4[H])[H])OC([H])([H])[H])O[H])[H])([H])[H])([H])[H])O[H])[H])[H])(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-N
CH$LINK: CAS 20702-77-6
CH$LINK: COMPTOX DTXSID3025706

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8839-1505.27
AC$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 537 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 611.2094
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03di-0001009000-828aa8353246f5f4043d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  303.0921 152 152
  304.0966 22 22
  327.0924 22 22
  387.1146 9 9
  405.1266 13 13
  433.1428 14 14
  449.1480 15 15
  465.1504 10 10
  491.1627 38 38
  492.1682 9 9
  611.2094 999 999
  612.2134 243 243
  613.2174 29 29
//