ACCESSION: MSBNK-BS-BS002016
RECORD_TITLE: Hex-hex-hexA-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$NAME: Hex-hex-hexA-Bayogenin (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₈H₇₆O₂₁
CH$EXACT_MASS: 988.4879
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 0.015
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 720.6 sec

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

PK$SPLASH: splash10-000i-1020000009-d841ad25f831680876a6
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  252.0429 107 107
  253.0456 16 16
  267.0664 375 375
  268.0698 78 78
  269.0451 1 1
  269.0717 1 1
  271.0970 18 18
  556.0020 7 7
  629.2830 18 18
  629.7825 11 11
  811.4495 23 23
  859.4486 2 2
  859.4747 15 15
  973.0025 2 2
  973.4980 21 21
  973.9857 1 1
  974.4570 1 1
  974.5041 9 9
  987.2424 3 3
  987.4808 999 999
  987.7076 1 1
  987.9828 61 61
  988.4835 579 579
  988.9936 16 16
  989.4884 184 184
  990.4901 52 52
  1019.5032 52 52
  1020.5059 25 25
  1021.1937 1 1
  1021.4904 10 10
  1021.5176 12 12
  1021.9765 3 3
  1055.4691 94 94
  1056.4727 49 49
  1057.4373 1 1
  1057.4727 2 2
  1087.4010 15 15
  1087.4476 2 2
  1087.4918 14 14
  1088.3993 2 2
  1091.4297 10 10
  1092.4344 1 1
  1105.4159 42 42
  1106.4191 33 33
  1107.4019 3 3
  1107.4391 1 1
  1117.4396 18 18
  1117.5482 12 12
  1118.0447 5 5
  1118.4467 3 3
  1123.4608 21 21
  1123.5265 4 4
  1124.0208 3 3
  1124.4652 1 1
  1127.4000 9 9
  1127.6772 1 1
  1128.3715 1 1
//