ACCESSION: MSBNK-BS-BS002035
RECORD_TITLE: HexA-dhex-Pen-Pen-Pen-Zanhic acid (PUT); LC-ESI-QTOF; MS2; CE:41 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$NAME: HexA-dhex-Pen-Pen-Pen-Zanhic acid (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₇H₈₈O₂₉
CH$EXACT_MASS: 1236.5411
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$MASS_SPECTROMETRY: COLLISION_ENERGY 41 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012
AC$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 665.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 617.2618
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4i-0004900000-77e588107e2ebd2b15f5
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  337.1055 809 809
  455.3072 704 704
  455.3244 999 999
//