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
//
