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MassBank Record: BS001011

Oct-1-en-3-yl Ara (1-6)Glu (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-

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

ACCESSION: BS001011
RECORD_TITLE: Oct-1-en-3-yl Ara (1-6)Glu (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.24)
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 524.4 sec

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

PK$SPLASH: splash10-00di-0000900000-fc1d05b1fe4520f9cebc
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  112.9865 12 12
  116.9293 3 3
  130.9674 2 2
  149.0462 2 2
  174.9572 4 4
  180.9735 6 6
  242.9447 3 3
  248.9624 3 3
  289.1676 16 16
  290.1696 2 2
  293.0890 5 5
  421.2105 999 999
  422.2139 186 186
  423.2155 33 33
  424.2186 5 5
  457.1858 19 19
  458.1900 4 4
  459.1860 7 7
  467.2159 368 368
  468.2190 71 71
  469.2217 15 15
  470.2260 2 2
  489.1989 2 2
  505.1612 2 2
  519.1865 5 5
  520.1277 12 12
  521.1322 5 5
  523.1356 2 2
  535.2027 6 6
  551.1703 2 2
  566.1314 4 4
  603.1918 2 2
  691.3360 11 11
  692.3382 5 5
  711.2908 2 2
  741.2835 2 2
  763.3586 2 2
  821.2134 2 2
  843.4238 10 10
  844.4308 4 4
  896.3365 7 7
  897.3416 3 3
  911.4137 2 2
  964.3154 2 2
  964.3401 2 2
  1113.5497 3 3
  1114.5560 2 2
  1318.5525 2 2
//

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