MassBank Record: RP017801



 Catechin(+); LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP017801
RECORD_TITLE: Catechin(+); LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 178

CH$NAME: Catechin(+) CH$NAME: (+)-catechin CH$NAME: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C15H14O6 CH$EXACT_MASS: 290.0790 CH$SMILES: Oc1ccc(cc1O)[C@H]3Oc2cc(O)cc(O)c2C[C@@H]3O CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 CH$LINK: CAS 154-23-4 CH$LINK: CHEBI 15600 CH$LINK: KEGG C06562 CH$LINK: LIPIDMAPS LMPK12020001 CH$LINK: PUBCHEM CID:9064 CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N CH$LINK: CHEMSPIDER 8711
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.548 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 291.0866 MS$FOCUSED_ION: PRECURSOR_M/Z 291.0863 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-0006-0290000000-5f3201183643efe78eed PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 64.0183 62 1 68.9971 64 1 81.021 62 1 94.0251 68 1 97.0609 84 1 101.0103 158 2 103.0545 62 1 113.0315 60 1 116.0258 70 1 123.0436 1802 30 124.0468 194 3 133.0405 64 1 135.0523 66 1 137.003 84 1 139.0384 3946 66 139.9754 126 2 140.042 260 4 140.0913 62 1 147.0429 536 9 148.0055 60 1 148.0513 100 1 151.0389 650 11 152.0777 64 1 153.0536 240 4 154.0369 62 1 163.0381 300 5 163.0482 92 1 165.0542 5626 95 166.058 508 8 168.0748 70 1 169.0491 300 5 175.9752 96 1 181.0251 60 1 181.0489 136 2 182.106 66 1 185.0975 66 1 188.0663 64 1 203.0216 100 1 203.0686 92 1 205.0524 66 1 207.0635 220 3 211.9972 94 1 224.981 64 1 228.0766 64 1 231.0624 114 1 237.0525 76 1 243.0654 88 1 243.9761 74 1 244.9846 64 1 245.0454 66 1 248.9902 76 1 249.0413 72 1 249.0773 232 3 250.0731 64 1 257.0191 66 1 259.0609 86 1 264.9875 66 1 272.9919 92 1 273.0761 1760 29 274.0797 330 5 281.0681 102 1 289.0707 2206 37 290.0759 326 5 291.0862 58870 999 293.0914 758 12 //