ACCESSION: MSBNK-BS-BS003787
RECORD_TITLE: Homoeriodictyol; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
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$FOCUSED_ION: PRECURSOR_M/Z 301.0722
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0419000000-e0cf2e2879ffbeafcf19
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  107.0127 21 21
  108.0218 25 25
  123.0446 34 34
  134.0379 25 25
  149.0605 99 99
  151.0033 351 351
  152.0082 19 19
  164.0109 19 19
  177.0209 38 38
  241.0494 14 14
  257.0816 21 21
  258.0561 26 26
  286.0469 74 74
  287.0545 14 14
  301.0722 999 999
  302.0745 120 120
  303.0755 19 19
//