ACCESSION: MSBNK-Athens_Univ-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
//
