MassBank Record: RP017803



 Catechin(+); LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP017803
RECORD_TITLE: Catechin(+); LC-ESI-QTOF; MS2; CE: 40; 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 40 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: splash10-01w4-1900000000-a8cf9fb5369e3f0d71aa PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 51.0227 74 22 59.0489 114 34 64.0889 38 11 67.0172 124 37 68.0365 46 14 71.0486 76 23 79.0538 100 30 83.0126 116 35 83.0483 578 175 86.0946 36 10 91.0536 808 245 93.0333 488 148 97.0276 246 74 99.0072 98 29 105.033 332 101 107.0494 120 36 109.0284 54 16 111.0098 106 32 111.0437 504 153 112.0484 74 22 115.0538 82 24 115.997 46 14 117.0346 44 13 119.049 574 174 123.0437 3238 985 127.0384 52 15 130.0741 36 10 135.0448 144 43 139.0382 3282 999 143.048 448 136 144.0537 42 12 145.0278 74 22 147.0436 2196 668 148.0465 354 107 149.0601 112 34 150.0336 36 10 151.0224 40 12 151.0744 54 16 151.084 36 10 152.0453 58 17 152.0803 52 15 153.0267 36 10 153.0551 44 13 157.0656 48 14 159.0425 60 18 161.059 1464 445 162.0623 196 59 163.0384 412 125 163.0595 42 12 165.0541 226 68 169.0615 76 23 169.0896 36 10 177.0523 216 65 179.0715 146 44 189.0553 272 82 189.1005 38 11 190.0847 72 21 193.9939 44 13 207.0634 80 24 225.0557 52 15 231.0637 64 19 245.0431 262 79 //