MassBank Record: AU116706

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Novobiocin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU116706
RECORD_TITLE: Novobiocin; LC-ESI-QTOF; MS2; CE: 20 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 20 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$CHROMATOGRAPHY: RETENTION_TIME 11.141 min AC$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 150.1137 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$SPLASH: splash10-000j-0933000000-cd71bb412108d603ba2d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.0601 C7H9O2+ 1 125.0597 3.06 143.0719 C10H9N+ 2 143.073 -7.67 157.087 C8H13O3+ 2 157.0859 6.74 158.0888 C3H14N2O5+ 2 158.0897 -5.95 186.0781 C11H10N2O+ 3 186.0788 -3.42 187.0798 C5H15O7+ 4 187.0812 -7.51 189.0925 H17N2O9+ 3 189.0929 -1.98 191.0966 CH19O10+ 3 191.0973 -3.38 200.0943 C12H12N2O+ 3 200.0944 -0.65 218.1051 C12H14N2O2+ 5 218.105 0.41 219.1086 C11[13]CH14N2O2+ 1 219.1089 -1.46 345.1724 C23H23NO2+ 6 345.1723 0.06 396.148 C25H20N2O3+ 8 396.1468 2.89 397.1508 C24[13]CH20N2O3+ 1 397.1507 0.01 613.2512 C31H37N2O11+ 1 613.2392 19.66 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 125.0601 1992 124 143.0719 780 48 157.087 2436 152 158.0888 656 40 186.0781 2820 176 187.0798 744 46 189.0925 16000 999 191.0966 328 20 200.0943 588 36 218.1051 8628 538 219.1086 1380 86 345.1724 592 36 396.148 8560 534 397.1508 2156 134 613.2512 776 48 //