ACCESSION: MSBNK-BS-BS002019
RECORD_TITLE: Hex-hex-hex-Mal-Bayogenin (PUT); LC-ESI-QTOF; MS2; CE:58 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.12.12)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Hex-hex-hex-Mal-Bayogenin (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₁H₈₀O₂₃
CH$EXACT_MASS: 1060.5090
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 58 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
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 771.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1059.498
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03du-0000403490-e3b3bb578b93c466f384
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  113.0233 49 49
  439.3177 41 41
  487.3418 629 629
  488.3467 166 166
  631.3848 187 187
  632.3801 19 19
  649.3929 338 338
  650.3939 86 86
  793.4362 495 495
  794.4377 271 271
  795.4447 53 53
  796.4210 14 14
  811.4448 999 999
  812.4459 427 427
  813.4437 29 29
  853.4620 108 108
//