ACCESSION: MSBNK-BS-BS002033
RECORD_TITLE: Hex-hexA-dhex-Pen-Pen-Pen (or hex-hex-hex-hex-dhex-Mal) Zanhic acid (PUT); LC-ESI-QTOF; MS2; CE:71 eV; [M-H]-
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$NAME: Hex-hexA-dhex-Pen-Pen-Pen (or hex-hex-hex-hex-dhex-Mal) Zanhic acid (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₇₀H₉₄O₂₉
CH$EXACT_MASS: 1398.5881
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 71 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$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 661.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1397.581
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0209000000-62da6cc6802e495febb4
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  113.0242 350 350
  114.0265 10 10
  175.0240 212 212
  176.0277 4 4
  179.0562 6 6
  355.0873 66 66
  356.0903 4 4
  393.0183 2 2
  421.5424 2 2
  499.3061 6 6
  517.3101 17 17
  855.3809 6 6
  1059.4825 4 4
  1059.5250 6 6
  1060.4917 5 5
  1397.5815 999 999
  1398.5878 672 672
  1399.5875 292 292
  1400.5861 84 84
  1401.5654 4 4
//