ACCESSION: MSBNK-BS-BS002020
RECORD_TITLE: Hex-hex-hex-Mal-Bayogenin (PUT); LC-ESI-QTOF; MS2; CE:56 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$MASS_SPECTROMETRY: COLLISION_ENERGY 56 eV
AC$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 771.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1015.506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03dr-0000503290-3e261dc67aed07684264
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  439.3229 163 163
  467.3177 89 89
  485.3260 444 444
  487.3391 763 763
  488.3446 246 246
  629.3705 66 66
  631.3808 222 222
  647.3765 204 204
  649.3965 452 452
  650.4037 73 73
  793.4359 568 568
  794.4427 97 97
  809.4297 747 747
  810.4284 279 279
  811.4474 999 999
  812.4445 436 436
  813.4547 58 58
  853.4480 72 72
//