ACCESSION: MSBNK-BS-BS003459
RECORD_TITLE: Isobavachin; LC-ESI-QTOF; MS
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$NAME: Isobavachin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₀H₂₀O₄
CH$EXACT_MASS: 324.1362
CH$SMILES: C(C(=C(C(C1=C(C(=C(C2=C1OC(C(C2=O)([H])[H])(C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])[H])[H])[H])O[H])([H])[H])[H])C([H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1
CH$LINK: INCHIKEY KYFBXCHUXFKMGQ-IBGZPJMESA-N
CH$LINK: CAS 31524-62-6
CH$LINK: COMPTOX DTXSID20953509

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8812-1505.21
AC$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 878.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00di-0009001000-f1f2dd701ffe617612e1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  112.9860 1 1
  235.9270 1 1
  242.9444 2 2
  248.9606 1 1
  323.1299 999 999
  324.1333 174 174
  325.1361 18 18
  326.1380 2 2
  359.1042 1 1
  391.1169 14 14
  392.1185 4 4
  453.0891 1 1
  459.1042 1 1
  556.0029 1 1
  647.2697 149 149
  648.2734 56 56
  649.2753 12 12
  650.2785 2 2
  666.0247 3 3
  669.2512 2 2
  670.2528 1 1
  1348.4618 2 2
  1349.4563 2 2
//