ACCESSION: MSBNK-BS-BS002038
RECORD_TITLE: Hex-hex-hexA-hederagenin (or hex-hex-hexA-2-hydroxyoleanolic acid) (peak 1) (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$NAME: Hex-hex-hexA-hederagenin (or hex-hex-hexA-2-hydroxyoleanolic acid) (peak 1) (Put)
CH$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 0.013
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 773.4 sec

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

PK$SPLASH: splash10-00di-1000000009-28b17158e420afebc994
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  840.3190 13 13
  971.4859 999 999
  971.9883 169 169
  972.4878 573 573
  972.9884 42 42
  973.4899 178 178
  974.4955 42 42
  993.5009 25 25
  994.0023 32 32
  994.9949 14 14
  995.5016 11 11
  1005.4784 16 16
  1005.9767 16 16
  1007.4930 13 13
  1007.9978 10 10
  1016.5108 23 23
  1017.5004 11 11
  1039.4730 70 70
  1040.4724 37 37
  1041.4768 17 17
  1043.5048 36 36
  1044.5034 20 20
  1057.4707 15 15
  1059.5016 22 22
  1071.4078 15 15
  1072.4141 10 10
  1085.4768 17 17
  1086.4784 11 11
  1089.4200 43 43
  1090.4186 29 29
  1107.4579 20 20
  1457.7277 26 26
  1458.2344 42 42
  1458.7323 32 32
  1459.2400 20 20
  1459.7264 10 10
//