MassBank Record: BS003338



 Morin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003338
RECORD_TITLE: Morin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (2013.11.09)
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$NAME: Morin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H10O7 CH$EXACT_MASS: 302.0427 CH$SMILES: C1(=C(C(=C(C(=C1O[H])[H])O[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H CH$LINK: INCHIKEY YXOLAZRVSSWPPT-UHFFFAOYSA-N CH$LINK: CAS 11128-85-1 CH$LINK: COMPTOX DTXSID1022398
AC$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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.882-2005.27 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 414 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0208 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0fk9-0193000000-da94b75048715f96e77f PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 125.0239 95 95 149.0225 45 45 151.0020 175 175 163.0020 26 26 227.0343 135 135 229.0468 52 52 237.0189 30 30 243.0298 29 29 255.0300 89 89 257.0442 27 27 271.0255 999 999 272.0288 95 95 273.0374 33 33 283.0252 21 21 299.0208 250 250 300.0240 33 33 301.0363 523 523 302.0389 31 31 //

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