ACCESSION: MSBNK-BS-BS002025
RECORD_TITLE: Hex-hex-Polygalagenin (PUT); LC-ESI-QTOF; MS
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$NAME: Hex-hex-Polygalagenin (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₂H₆₆O₁₅
CH$EXACT_MASS: 810.4402
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 818.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4i-0000000093-12f46e0c2eb978e5c61e
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  331.1820 27 27
  331.6846 10 10
  616.2759 80 80
  616.7753 47 47
  617.2753 16 16
  647.3785 25 25
  663.3713 14 14
  809.4349 20 20
  809.9310 12 12
  845.4090 30 30
  855.4387 999 999
  856.4423 445 445
  857.4435 162 162
  858.4470 34 34
  860.4299 39 39
  860.9328 36 36
  861.4309 16 16
  899.4660 11 11
  900.4574 11 11
  923.4220 84 84
  924.4252 41 41
  927.3679 105 105
  927.4963 92 92
  928.3685 56 56
  928.5010 36 36
  929.3658 24 24
  929.5005 16 16
  941.4745 114 114
  941.9728 16 16
  942.4777 22 22
  943.4766 31 31
  1043.5100 18 18
  1044.5001 10 10
  1059.5173 15 15
  1073.5150 13 13
  1074.5194 28 28
  1075.5190 23 23
  1076.5227 12 12
  1088.4990 10 10
  1233.5582 65 65
  1234.5541 42 42
  1235.5526 17 17
//