ACCESSION: MSBNK-BS-BS003507
RECORD_TITLE: Corymbosin; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8483-1505.19
AC$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$FOCUSED_ION: PRECURSOR_M/Z 357
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0arv-0090000000-64bbb5003f66c9c5fe6c
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  121.0317 69 69
  165.0204 142 142
  169.0309 131 131
  185.0182 63 63
  197.0180 223 223
  201.0104 101 101
  213.0109 212 212
  214.0140 57 57
  225.0062 362 362
  226.0123 67 67
  227.0228 108 108
  228.0292 327 327
  229.0031 57 57
  239.0185 111 111
  240.0311 197 197
  240.9990 697 697
  241.0317 72 72
  242.0040 93 93
  244.9926 82 82
  253.0007 143 143
  255.0154 145 145
  256.0239 999 999
  257.0248 182 182
  268.9945 629 629
  270.0015 87 87
  282.0067 65 65
  283.0136 100 100
  284.0209 705 705
  285.0226 65 65
  288.0185 74 74
  296.9934 84 84
  298.0375 114 114
  299.0461 312 312
  327.0431 110 110
//