ACCESSION: MSBNK-BS-BS002023
RECORD_TITLE: Hex-hex-hex-Pen-Bayogenin (PUT); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.12.10)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Hex-hex-hex-Pen-Bayogenin (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₄H₈₈O₂₄
CH$EXACT_MASS: 1120.5666
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$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 718.2 sec

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

PK$SPLASH: splash10-014i-0910020000-a5afc0bdfdd581a2fa8d
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  112.9848 22 22
  116.9282 20 20
  146.9611 5 5
  174.9561 20 20
  259.0605 44 44
  267.0665 9 9
  283.0581 6 6
  327.2185 10 10
  543.3174 8 8
  556.0020 225 225
  557.0056 24 24
  582.2803 172 172
  582.7812 103 103
  583.2846 43 43
  605.2828 55 55
  605.7823 27 27
  646.3015 7 7
  666.0189 15 15
  701.2689 5 5
  957.5072 108 108
  958.5110 57 57
  1067.5376 10 10
  1068.5403 6 6
  1073.4824 20 20
  1119.5582 223 223
  1120.5590 135 135
  1121.5636 45 45
  1155.5363 24 24
  1165.5631 999 999
  1166.5653 642 642
  1167.5692 258 258
  1168.5714 71 71
  1233.5522 95 95
  1234.5544 60 60
  1237.4950 108 108
  1238.4940 77 77
  1239.4899 10 10
//