ACCESSION: MSBNK-BS-BS002030
RECORD_TITLE: Hex-Medicagenic 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$NAME: Hex-Medicagenic acid (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₃₆H₅₆O₁₁
CH$EXACT_MASS: 664.3823
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 895.2 sec

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

PK$SPLASH: splash10-03di-1000009000-22edb08a9ffd3f091e7d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  116.9279 24 24
  341.2329 88 88
  663.3745 999 999
  664.3776 417 417
  665.3829 100 100
  666.0226 38 38
  731.3638 129 129
  997.4933 9 9
  1027.5023 13 13
  1043.5061 27 27
  1044.5037 39 39
  1057.4906 67 67
  1058.4841 35 35
  1085.5103 40 40
  1086.5114 2 2
//