ACCESSION: MSBNK-RIKEN_NPDepo-CB000249
RECORD_TITLE: Novobiocin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe, Coumarins

CH$NAME: Novobiocin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₃₁H₃₆N₂O₁₁
CH$EXACT_MASS: 612.23191
CH$SMILES: CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O
CH$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$LINK: CAS 303-81-1
CH$LINK: PUBCHEM CID:54675769
CH$LINK: CHEMSPIDER 10226117
CH$LINK: INCHIKEY YJQPYGGHQPGBLI-KGSXXDOSSA-N
CH$LINK: COMPTOX DTXSID3041083

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0561009000-935fcfe4f87f312d2425
PK$NUM_PEAK: 231
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//