ACCESSION: MSBNK-Athens_Univ-AU116705
RECORD_TITLE: Novobiocin; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 11.114 min
AC$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 150.114
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$SPLASH: splash10-000i-0900000000-004f89ab3d920e8c5936
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0614 C7H9O2+ 1 125.0597 13.71
133.0296 C8H5O2+ 1 133.0284 9.09
134.0333 C3H6N2O4+ 2 134.0322 7.87
143.0724 C10H9N+ 2 143.073 -4.13
147.0456 C9H7O2+ 1 147.0441 10.76
151.0399 C8H7O3+ 2 151.039 6.36
157.0884 C11H11N+ 3 157.0886 -1.17
171.0831 H15N2O8+ 3 171.0823 4.46
186.0805 CH16NO9+ 4 186.082 -7.89
189.0931 H17N2O9+ 3 189.0929 1.39
191.0993 C4H17NO7+ 3 191.1 -3.43
378.1381 C15H24NO10+ 7 378.1395 -3.55
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
125.0614 1116 33
133.0296 8640 256
134.0333 960 28
143.0724 1368 40
147.0456 736 21
151.0399 568 16
157.0884 328 9
171.0831 392 11
186.0805 464 13
189.0931 33684 999
191.0993 308 9
378.1381 692 20
//
