MassBank Record: BS003271



 Scopoletin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003271
RECORD_TITLE: Scopoletin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.11.07)
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$NAME: Scopoletin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C10H8O4 CH$EXACT_MASS: 192.0423 CH$SMILES: C(OC1=C(C(=C2C(=C1[H])C(=C(C(=O)O2)[H])[H])[H])O[H])([H])([H])[H] CH$IUPAC: InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 CH$LINK: INCHIKEY RODXRVNMMDRFIK-UHFFFAOYSA-N CH$LINK: CAS 92-61-5 CH$LINK: COMPTOX DTXSID0075368
AC$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 0.021 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.881-2005.26 AC$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$CHROMATOGRAPHY: RETENTION_TIME 262.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0903000010-279e9ecfac68f75b37fd PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 104.0267 11 11 120.0212 25 25 148.0167 250 250 149.0204 18 18 176.0118 999 999 177.0149 79 79 191.0351 160 160 192.0380 17 17 292.9748 10 10 320.9920 12 12 381.0614 420 420 382.0642 71 71 383.0674 11 11 389.0842 34 34 405.0585 104 104 406.0619 19 19 467.0281 33 33 619.0841 11 11 674.0358 23 23 724.0186 14 14 818.0687 13 13 820.0738 147 147 821.0764 61 61 822.0779 17 17 //

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