ACCESSION: MSBNK-BS-BS002055
RECORD_TITLE: Hex-Hederagenin (or 2-hydroxyoleanolic 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$NAME: Hex-Hederagenin (or 2-hydroxyoleanolic acid) (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₃₆H₅₈O₉
CH$EXACT_MASS: 634.4081
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 0.015
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 1221 sec

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

PK$SPLASH: splash10-0059-0000009000-2abeaae7ad89524ec88a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  293.2116 46 46
  325.1609 13 13
  556.0020 9 9
  557.0035 1 1
  633.3471 2 2
  633.4001 360 360
  634.4037 145 145
  679.4060 999 999
  680.4090 407 407
  681.4143 97 97
  701.3865 124 124
  702.3922 63 63
//