ACCESSION: MSBNK-BS-BS002040
RECORD_TITLE: Hex-hexA-dhex Bayogenin (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$NAME: Hex-hexA-dhex Bayogenin (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₅H₇₂O₁₅
CH$EXACT_MASS: 972.4871
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 918 sec

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

PK$SPLASH: splash10-00di-0000000009-0cbd7214dc9df9b1c355
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  266.0210 67 67
  267.0235 12 12
  281.0443 90 90
  282.0475 16 16
  695.4014 9 9
  971.4830 999 999
  971.9818 31 31
  972.4857 561 561
  972.9848 10 10
  973.4861 178 178
  974.4890 55 55
  993.4618 108 108
  994.4675 61 61
  995.4754 23 23
  1007.4611 20 20
  1061.4567 25 25
  1089.4182 68 68
  1090.4170 47 47
  1091.4229 24 24
  1159.5488 54 54
  1160.5565 34 34
//