ACCESSION: MSBNK-BS-BS003504
RECORD_TITLE: Corymbosin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.07.26)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Corymbosin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₉H₁₈O₇
CH$EXACT_MASS: 358.1053
CH$SMILES: C(OC1=C(C(=C2C(=C1[H])OC(=C(C2=O)[H])C3=C(C(=C(C(=C3[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])[H])O[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C19H18O7/c1-22-11-7-12(20)18-13(21)9-14(26-15(18)8-11)10-5-16(23-2)19(25-4)17(6-10)24-3/h5-9,20H,1-4H3
CH$LINK: INCHIKEY FLCVGMVLNHYJAW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10970376

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 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8483-1505.2
AC$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 1108.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 357.0946
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a6u-0009000000-3d72255ebc8ef9874c78
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  284.0221 16 16
  298.0388 16 16
  299.0453 41 41
  313.0600 38 38
  314.0705 17 17
  327.0454 589 589
  328.0495 106 106
  341.0629 46 46
  342.0697 753 753
  343.0722 142 142
  357.0946 999 999
  358.0980 157 157
//