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MassBank Record: BS002022

Hex-hexA-Mal-Gypsogenic acid (or Polygalagenin) (PUT); LC-ESI-QTOF; MS2; CE:51 eV; [M-H]-

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

ACCESSION: BS002022
RECORD_TITLE: Hex-hexA-Mal-Gypsogenic acid (or Polygalagenin) (PUT); LC-ESI-QTOF; MS2; CE:51 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$NAME: Hex-hexA-Mal-Gypsogenic acid (or Polygalagenin) (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C45H66O19
CH$EXACT_MASS: 910.4198
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$MASS_SPECTROMETRY: COLLISION_ENERGY 51 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013
AC$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 855 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 865.4195
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0000232090-40d2c1ad065a4433b102
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  99.0071 16 16
  111.0093 16 16
  113.0239 63 63
  160.0950 8 8
  467.3133 67 67
  468.3179 14 14
  485.3264 292 292
  486.3244 64 64
  581.3458 40 40
  599.3564 661 661
  600.3588 238 238
  643.3428 109 109
  644.3409 19 19
  679.9666 10 10
  703.3692 39 39
  823.4117 47 47
  865.4205 999 999
  866.4214 500 500
  867.4310 109 109
//

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