ACCESSION: MSBNK-Athens_Univ-AU116704
RECORD_TITLE: Novobiocin; LC-ESI-QTOF; MS2; CE: 40 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 40 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 150.1138
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$SPLASH: splash10-000i-0900000000-32fb8ff4ec7fde30b513
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0608 C7H9O2+ 1 125.0597 8.65
133.0298 C8H5O2+ 1 133.0284 10.34
134.0333 C3H6N2O4+ 2 134.0322 8.05
143.0708 C7H11O3+ 2 143.0703 4.02
147.0452 C9H7O2+ 1 147.0441 7.7
151.0408 C11H5N+ 2 151.0417 -5.36
157.0877 C11H11N+ 2 157.0886 -5.64
186.0777 C11H10N2O+ 4 186.0788 -5.46
189.0928 H17N2O9+ 3 189.0929 -0.05
191.0988 C4H17NO7+ 4 191.1 -6.15
218.1072 C2H20NO10+ 5 218.1082 -4.41
378.1348 C18H22N2O7+ 8 378.1422 -19.43
378.1492 C18H22N2O7+ 6 378.1422 18.7
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
125.0608 1672 42
133.0298 3884 99
134.0333 360 9
143.0708 1416 36
147.0452 372 9
151.0408 380 9
157.0877 752 19
186.0777 844 21
189.0928 38856 999
191.0988 436 11
218.1072 416 10
378.1348 724 18
378.1492 348 8
//
