MassBank Record: BS003597



 Artocaprin; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003597
RECORD_TITLE: Artocaprin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.11.23)
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$NAME: Artocaprin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C26H28O6 CH$EXACT_MASS: 436.1886 CH$SMILES: C(C(C([H])([H])[H])(/C(=C(/C1=C(C(=C2C(=C1O[H])C(=O)C(=C(O2)C3=C(C(=C(C(=C3[H])[H])O[H])[H])O[H])C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])[H])OC([H])([H])[H])\[H])/[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+ CH$LINK: INCHIKEY KRGDFVQWQJIMEK-RMKNXTFCSA-N CH$LINK: CAS 7608-44-8
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8821-1505.23 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 1596 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000i-0002900010-8da91c9103874a49a7fa PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 128.0101 155 155 279.0095 105 105 377.2733 241 241 379.2694 174 174 430.0102 211 211 435.1831 999 999 436.1864 218 218 491.3608 233 233 666.0220 162 162 871.3756 215 215 872.3786 112 112 //

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