ACCESSION: MSBNK-BS-BS003508
RECORD_TITLE: Corymbosin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: PRECURSOR_M/Z 357
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0032-0092000000-ded32c9392912e7cc385
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  165.0217 109 109
  197.0167 77 77
  225.0070 86 86
  228.0291 45 45
  239.0249 46 46
  240.0292 112 112
  241.0013 229 229
  241.0307 41 41
  244.9962 83 83
  252.9984 69 69
  255.0110 51 51
  256.0236 409 409
  257.0259 54 54
  268.0235 37 37
  268.9969 309 309
  269.0328 39 39
  269.9994 37 37
  270.0393 52 52
  271.0477 45 45
  283.0117 112 112
  284.0215 813 813
  285.0258 108 108
  288.0197 42 42
  296.9941 53 53
  298.0370 102 102
  299.0465 999 999
  300.0515 140 140
  312.0161 101 101
  313.0606 33 33
  326.0403 47 47
  327.0448 580 580
  328.0472 111 111
  1395.7002 34 34
  1396.2462 34 34
//