MassBank Record: MSJ00022



 Baicalein; ESI-ITTOF; MS2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00022
RECORD_TITLE: Baicalein; ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (2014.07.22)
AUTHORS: , CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_12 MS2 data
COMMENT: [MS1] MSJ00021

CH$NAME: Baicalein CH$COMPOUND_CLASS: Natural Product; Flavones CH$FORMULA: C15H10O5 CH$EXACT_MASS: 270.05282 CH$SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O CH$IUPAC: InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H CH$LINK: CHEMSPIDER 4444924 CH$LINK: KNAPSACK C00001022 CH$LINK: PUBCHEM CID:5281605 CH$LINK: INCHIKEY FXNFHKRTJBSTCS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2022389
AC$INSTRUMENT: LC-IT-TOF (Shimadzu) AC$INSTRUMENT_TYPE: ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % by Ar 50 % AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 1.5 L/min
MS$FOCUSED_ION: PRECURSOR_M/Z 269.04445 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0190000000-308d62dd36b9d16569a5 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 136.9954 9719 32 153.0704 9719 32 169.0675 24752 82 195.0397 18969 63 197.0581 21847 72 223.0396 58402 193 224.0444 21728 72 225.0521 21728 72 241.0529 133576 441 250.9283 2613 9 251.0347 302470 999 251.4891 11128 37 252.0391 45927 152 //

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