ACCESSION: MSBNK-BS-BS003506
RECORD_TITLE: Corymbosin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.21)
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8793-1505.18
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4r-0109300700-cb7a40d594540f106b8c
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  128.0103 21 21
  342.0749 14 14
  357.0984 999 999
  358.1014 169 169
  359.1033 28 28
  403.1053 13 13
  425.0864 325 325
  426.0890 66 66
  427.0922 12 12
  487.0566 23 23
  548.0255 15 15
  715.2009 16 16
  721.2085 20 20
  737.1830 694 694
  738.1864 237 237
  739.1864 57 57
  740.1917 12 12
  761.2081 13 13
  799.1580 17 17
  805.1720 39 39
  806.1741 17 17
  1073.3123 17 17
  1074.3102 11 11
  1095.2920 21 21
  1096.2971 13 13
  1111.2577 19 19
  1112.2549 11 11
  1117.2705 82 82
  1118.2767 46 46
  1119.2761 17 17
  1304.8052 11 11
  1305.3153 12 12
  1307.8147 12 12
  1469.3654 23 23
  1470.3654 19 19
  1494.8491 11 11
  1497.3633 21 21
  1498.3612 19 19
//