ACCESSION: MSBNK-BS-BS003789
RECORD_TITLE: Homoeriodictyol; 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$NAME: Homoeriodictyol
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₄O₆
CH$EXACT_MASS: 302.0790
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[C@]2([H])C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])([H])[H])[H])[H])O[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1
CH$LINK: CAS 446-71-9
CH$LINK: COMPTOX DTXSID30196243
CH$LINK: INCHIKEY FTODBIPDTXRIGS-ZDUSSCGKSA-N
CH$LINK: PUBCHEM CID:73635

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 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8805-1505.2
AC$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 596.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 301.0729
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0ue9-0900000000-5b9a0b6e761c35b33019
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  107.0134 215 215
  108.0211 244 244
  123.0445 131 131
  134.0374 965 965
  136.0171 193 193
  149.0610 463 463
  150.0634 78 78
  151.0036 999 999
  152.0067 82 82
  164.0115 411 411
  165.0198 121 121
  177.0221 104 104
  196.0017 100 100
  285.0382 81 81
  301.0729 101 101
//