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MassBank Record: BS002013

Hex-hex-Mal-Bayogenin (isomer 2) (PUT); LC-ESI-QTOF; MS

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

ACCESSION: BS002013
RECORD_TITLE: Hex-hex-Mal-Bayogenin (isomer 2) (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$NAME: Hex-hex-Mal-Bayogenin (isomer 2) (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C45H70O18
CH$EXACT_MASS: 898.4562
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 811.2 sec

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

PK$SPLASH: splash10-0udi-0000001091-0d1ee21993e342983ab3
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  556.0020 17 17
  631.3853 50 50
  632.3889 20 20
  649.3940 43 43
  650.4021 19 19
  691.4074 118 118
  692.4106 49 49
  733.4127 18 18
  759.3921 19 19
  772.4349 36 36
  772.9345 34 34
  773.4335 19 19
  794.4312 26 26
  794.9312 13 13
  811.4515 19 19
  839.4440 51 51
  840.4482 25 25
  853.4611 999 999
  853.9633 93 93
  854.4632 501 501
  854.9686 19 19
  855.4664 151 151
  856.4660 31 31
  857.4556 17 17
  875.4553 71 71
  875.9563 67 67
  876.4608 42 42
  876.9691 17 17
  882.4420 19 19
  882.9475 22 22
  897.4494 49 49
  897.9515 31 31
  898.4491 28 28
  899.4623 121 121
  900.4679 56 56
  901.4684 20 20
  909.4524 14 14
  909.9520 14 14
  920.4520 19 19
  920.9506 16 16
  921.4467 21 21
  956.4739 10 10
  957.4746 15 15
  965.4368 84 84
  966.4398 48 48
  967.4397 16 16
  997.3743 84 84
  998.3776 49 49
  999.3857 22 22
  1027.4033 14 14
  1033.4230 18 18
  1346.6764 29 29
  1347.1760 38 38
  1347.6775 32 32
  1348.1761 20 20
  1348.6771 11 11
//

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