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MassBank Record: BS001010

Oct-1-en-3-yl Ara (1-6)Glu (NMR); LC-ESI-QTOF; MS2; CE:33 eV; [M-H]-

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

ACCESSION: BS001010
RECORD_TITLE: Oct-1-en-3-yl Ara (1-6)Glu (NMR); LC-ESI-QTOF; MS2; CE:33 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.02.20)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Oct-1-en-3-yl Ara (1-6)Glu (NMR)
CH$NAME: Oct-1-en-3-yl Ara-(1-6)-Glu (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C19H34O10
CH$EXACT_MASS: 422.2152
CH$SMILES: CCCCC[C@@H](O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)C=C
CH$IUPAC: InChI=1S/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1
CH$LINK: INCHIKEY VXNMHZVTDWLWRX-GNRUMFBNSA-N

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 33 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000
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 524.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 421.2081
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0w29-0900000000-9339713d153fe94ea5a4
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  101.0239 999 999
  113.0239 548 548
  116.0097 53 53
  131.0353 64 64
  161.0461 88 88
  255.7987 51 51
//

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