ACCESSION: MSBNK-BS-BS003658
RECORD_TITLE: Neohesperidin dihydrochalcone; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.884-1505.27
AC$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$FOCUSED_ION: PRECURSOR_M/Z 611.2084
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0009103000-97bc3acb4370bf9313c9
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  125.0264 60 60
  126.0283 19 19
  224.4239 12 12
  244.0768 22 22
  261.0825 12 12
  285.0867 14 14
  288.0698 36 36
  289.0741 15 15
  303.0932 999 999
  304.0954 148 148
  305.0972 14 14
  313.1015 17 17
  327.0949 58 58
  328.0896 21 21
  345.1016 42 42
  346.1155 20 20
  357.1052 17 17
  369.1053 17 17
  405.1272 23 23
  433.1387 25 25
  434.1486 21 21
  447.1431 15 15
  491.1655 60 60
  492.1701 24 24
  611.2084 369 369
  612.2106 96 96
  613.2123 17 17
//