ACCESSION: MSBNK-BS-BS003514
RECORD_TITLE: Eriodictyol-7-neohesperidoside; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.23)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Eriodictyol-7-neohesperidoside
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₇H₃₂O₁₅
CH$EXACT_MASS: 596.1741
CH$SMILES: C(C1(C(C(C(C(O1)(OC2(C(C(C(OC2(OC3=C(C(=C4C(=O)C(C(OC4=C3[H])(C5=C(C(=C(C(=C5[H])[H])O[H])O[H])[H])[H])([H])[H])O[H])[H])[H])(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
CH$LINK: INCHIKEY OBKKEZLIABHSGY-DOYQYKRZSA-N
CH$LINK: CAS 13241-32-2
CH$LINK: COMPTOX DTXSID70157530

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8824-1505.22
AC$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 330.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 595.1686
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0000490000-26bcd29518c0384e4a60
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  135.0454 12 12
  151.0035 23 23
  161.0253 3 3
  193.0153 2 2
  223.0404 3 3
  235.0252 20 20
  236.0279 4 4
  253.0360 5 5
  271.0558 2 2
  285.0388 3 3
  286.0484 2 2
  287.0566 50 50
  288.0565 6 6
  295.0483 2 2
  297.0635 2 2
  329.0671 5 5
  339.0741 11 11
  340.0742 3 3
  357.0875 2 2
  389.0816 2 2
  429.0851 2 2
  433.1323 2 2
  441.1069 5 5
  449.1131 3 3
  459.1159 525 525
  460.1197 93 93
  461.1198 12 12
  462.1286 2 2
  475.1268 3 3
  476.1239 2 2
  477.1312 2 2
  577.1555 4 4
  578.1681 2 2
  593.1546 10 10
  594.1562 5 5
  595.1686 999 999
  596.1721 219 219
  597.1730 39 39
  598.1756 3 3
//