MassBank Record: AU116701

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Novobiocin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU116701
RECORD_TITLE: Novobiocin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1168

CH$NAME: Novobiocin CH$NAME: novobiocin CH$NAME: [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C31H36N2O11 CH$EXACT_MASS: 612.2319100 CH$SMILES: Cc1c(ccc2c1oc(=O)c(c2O)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O CH$IUPAC: InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1 CH$LINK: CAS 1476-53-5 CH$LINK: CHEBI 28368 CH$LINK: KEGG C05080 CH$LINK: PUBCHEM CID:54675769 CH$LINK: INCHIKEY YJQPYGGHQPGBLI-KGSXXDOSSA-N CH$LINK: CHEMSPIDER 10226117 CH$LINK: COMPTOX DTXSID3041083
AC$INSTRUMENT: Bruker maXis Impact 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 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 11.116 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 150.1136 MS$FOCUSED_ION: PRECURSOR_M/Z 613.2392 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-03di-0141009000-46efbf9ab2bd123e3329 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.062 C7H9O2+ 1 125.0597 17.95 157.0872 C8H13O3+ 2 157.0859 8 186.079 C11H10N2O+ 3 186.0788 1.09 189.0916 C12H13O2+ 3 189.091 3.13 218.1042 C12H14N2O2+ 5 218.105 -3.57 219.1073 C11[13]CH14N2O2+ 1 219.1089 -7.18 345.1783 C16H27NO7+ 7 345.1782 0.17 396.149 C15H26NO11+ 7 396.15 -2.63 406.1881 C24H26N2O4+ 6 406.1887 -1.49 613.2466 C31H37N2O11+ 1 613.2392 12.01 614.2481 C30[13]CH37N2O11+ 1 614.2431 8.2 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 125.062 364 44 157.0872 428 52 186.079 500 61 189.0916 1056 129 218.1042 4804 587 219.1073 772 94 345.1783 360 44 396.149 1856 227 406.1881 356 43 613.2466 8164 999 614.2481 2952 361 //