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MassBank Record: BS002021

Hex-hexA-Mal-Gypsogenic acid (or Polygalagenin) (PUT); LC-ESI-QTOF; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BS002021
RECORD_TITLE: Hex-hexA-Mal-Gypsogenic acid (or Polygalagenin) (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$NAME: Hex-hexA-Mal-Gypsogenic acid (or Polygalagenin) (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C45H66O19
CH$EXACT_MASS: 910.4198
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 855 sec

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

PK$SPLASH: splash10-014i-1000000092-4418ce25052377cb6028
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  396.2158 42 42
  396.7159 22 22
  675.4083 21 21
  807.4164 10 10
  837.4600 135 135
  838.4640 73 73
  839.4654 23 23
  865.4230 999 999
  865.9208 20 20
  866.4260 490 490
  867.4281 156 156
  868.4302 41 41
  881.4492 51 51
  882.4550 23 23
  887.4128 54 54
  887.9160 38 38
  888.4228 29 29
  909.4122 148 148
  909.9166 38 38
  910.4147 79 79
  911.4252 25 25
  931.3926 83 83
  932.3962 42 42
  949.4450 20 20
  950.4443 10 10
  953.4383 28 28
  954.4366 23 23
  957.5006 12 12
  958.5046 10 10
  981.3780 17 17
  999.3752 19 19
  1003.5055 24 24
  1004.5128 13 13
  1009.3316 53 53
  1010.3395 33 33
  1011.3417 20 20
  1043.5044 19 19
  1044.5083 18 18
  1067.5066 14 14
  1071.4968 17 17
  1072.5000 11 11
  1073.5088 17 17
  1219.5695 14 14
  1220.5673 11 11
//

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