ACCESSION: MSBNK-Athens_Univ-AU116706
RECORD_TITLE: Novobiocin; LC-ESI-QTOF; MS2; CE: 20 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 20 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$CHROMATOGRAPHY: RETENTION_TIME 11.141 min
AC$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 150.1137
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$SPLASH: splash10-000j-0933000000-cd71bb412108d603ba2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0601 C7H9O2+ 1 125.0597 3.06
143.0719 C10H9N+ 2 143.073 -7.67
157.087 C8H13O3+ 2 157.0859 6.74
158.0888 C3H14N2O5+ 2 158.0897 -5.95
186.0781 C11H10N2O+ 3 186.0788 -3.42
187.0798 C5H15O7+ 4 187.0812 -7.51
189.0925 H17N2O9+ 3 189.0929 -1.98
191.0966 CH19O10+ 3 191.0973 -3.38
200.0943 C12H12N2O+ 3 200.0944 -0.65
218.1051 C12H14N2O2+ 5 218.105 0.41
219.1086 C11[13]CH14N2O2+ 1 219.1089 -1.46
345.1724 C23H23NO2+ 6 345.1723 0.06
396.148 C25H20N2O3+ 8 396.1468 2.89
397.1508 C24[13]CH20N2O3+ 1 397.1507 0.01
613.2512 C31H37N2O11+ 1 613.2392 19.66
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
125.0601 1992 124
143.0719 780 48
157.087 2436 152
158.0888 656 40
186.0781 2820 176
187.0798 744 46
189.0925 16000 999
191.0966 328 20
200.0943 588 36
218.1051 8628 538
219.1086 1380 86
345.1724 592 36
396.148 8560 534
397.1508 2156 134
613.2512 776 48
//
