ACCESSION: MSBNK-Athens_Univ-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
//