ACCESSION: MSBNK-Athens_Univ-AU116702
RECORD_TITLE: Novobiocin; LC-ESI-QTOF; MS2; CE: Ramp 28.0-41.9 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1167

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$EXACT_MASS: 612.2319
CH$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$LINK: KEGG C05080
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 28.0-41.9 eV
AC$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 11.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 60.0551
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1

PK$SPLASH: splash10-000i-0900000000-e321cd21925818d2156a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0485 C3H7O+ 1 59.0491 -10.69
  73.0648 C4H9O+ 1 73.0648 -0.57
  85.0289 C4H5O2+ 1 85.0284 5.81
  125.059 C7H9O2+ 2 125.0597 -5.8
  126.0617 C2H10N2O4+ 1 126.0635 -14.03
  133.0292 C8H5O2+ 2 133.0284 6.12
  133.0845 C6H13O3+ 2 133.0859 -10.83
  134.0322 C3H6N2O4+ 2 134.0322 0.24
  143.0691 C7H11O3+ 3 143.0703 -8.18
  151.0387 C8H7O3+ 3 151.039 -1.72
  157.0853 C8H13O3+ 3 157.0859 -4.27
  186.0761 C8H12NO4+ 2 186.0761 0.08
  189.0914 C12H13O2+ 2 189.091 2.14
  190.0942 C7H14N2O4+ 2 190.0948 -3.41
  191.0958 C11H13NO2+ 3 191.0941 9.11
  218.0823 C12H12NO3+ 6 218.0812 5.18
  218.1034 C9H16NO5+ 5 218.1023 4.91
  219.1055 C16H13N+ 5 219.1043 5.66
  378.1327 C22H20NO5+ 12 378.1336 -2.25
  396.1435 C22H22NO6+ 12 396.1442 -1.57
  397.1532 C22H23NO6+ 12 397.152 2.95
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  59.0485 564 9
  73.0648 612 10
  85.0289 584 10
  125.059 3468 60
  126.0617 300 5
  133.0292 2604 45
  133.0845 512 8
  134.0322 432 7
  143.0691 2072 36
  151.0387 524 9
  157.0853 2924 50
  186.0761 2512 43
  189.0914 57400 999
  190.0942 5416 94
  191.0958 540 9
  218.0823 408 7
  218.1034 1856 32
  219.1055 456 7
  378.1327 320 5
  396.1435 1716 29
  397.1532 312 5
//