MassBank Record: AU116703

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Novobiocin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU116703
RECORD_TITLE: Novobiocin; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 11.115 min AC$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 150.1141 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$SPLASH: splash10-000i-0900000000-6425ec6e8bbb44075cf4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.0603 C7H9O2+ 1 125.0597 4.62 133.0299 C8H5O2+ 1 133.0284 11.04 134.0336 C3H6N2O4+ 2 134.0322 10.18 143.0715 C7H11O3+ 2 143.0703 8.25 157.0872 C8H13O3+ 2 157.0859 8.14 158.0906 C3H14N2O5+ 3 158.0897 5.74 186.0775 C11H10N2O+ 4 186.0788 -6.56 189.0929 H17N2O9+ 3 189.0929 0.15 191.0978 CH19O10+ 3 191.0973 2.55 218.1045 C12H14N2O2+ 5 218.105 -2.05 219.1064 C6H19O8+ 5 219.1074 -4.87 378.1383 C15H24NO10+ 7 378.1395 -2.97 396.1472 C25H20N2O3+ 9 396.1468 1.02 397.1491 C19H25O9+ 9 397.1493 -0.44 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 125.0603 2588 68 133.0299 1812 47 134.0336 324 8 143.0715 1036 27 157.0872 2944 77 158.0906 340 8 186.0775 2624 69 189.0929 37904 999 191.0978 484 12 218.1045 1920 50 219.1064 312 8 378.1383 656 17 396.1472 1864 49 397.1491 504 13 //