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MassBank Record: BS002014

Hex-hex-Mal-Bayogenin (isomer 1) (PUT); LC-ESI-QTOF; MS2; CE:52 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BS002014
RECORD_TITLE: Hex-hex-Mal-Bayogenin (isomer 1) (PUT); LC-ESI-QTOF; MS2; CE:52 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$NAME: Hex-hex-Mal-Bayogenin (isomer 1) (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C45H70O18
CH$EXACT_MASS: 898.4562
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$MASS_SPECTROMETRY: COLLISION_ENERGY 52 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$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 794.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 897.4448
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0006-0000009000-4e66c0bc060efe91b31d
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  487.3398 88 88
  631.3834 166 166
  632.3853 60 60
  633.3936 9 9
  649.3931 307 307
  650.3984 150 150
  651.3965 9 9
  691.4040 999 999
  692.4090 472 472
  693.4131 74 74
//

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