ACCESSION: MSBNK-BS-BS002043
RECORD_TITLE: Hex-hex Hederagenin (+ formic acid) (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$NAME: Hex-hex Hederagenin (+ formic acid) (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₃H₇₀O₁₆
CH$EXACT_MASS: 842.4664
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 921.6 sec

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

PK$SPLASH: splash10-0006-0000000091-58ef418939c1780f1700
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  116.9278 9 9
  556.0020 9 9
  557.0009 1 1
  633.3951 26 26
  809.4299 21 21
  831.4308 27 27
  841.2939 1 1
  841.3650 1 1
  841.4592 999 999
  841.9733 1 1
  842.4620 475 475
  843.4646 152 152
  843.6534 2 2
  844.4677 34 34
  858.4463 21 21
  909.3486 2 2
  909.4448 97 97
  910.4451 49 49
  913.3874 71 71
  914.3893 41 41
  915.3949 2 2
  987.4727 17 17
//