ACCESSION: MSBNK-RIKEN_NPDepo-CB000108
RECORD_TITLE: tubermycin B; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids

CH$NAME: tubermycin B
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₃H₈N₂O₂
CH$EXACT_MASS: 224.2209
CH$SMILES: O=C(O)c1cccc2nc3ccccc3nc12
CH$IUPAC: InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)
CH$LINK: CAS 2538-68-3
CH$LINK: CHEMSPIDER 85784
CH$LINK: INCHIKEY JGCSKOVQDXEQHI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30180026
CH$LINK: PUBCHEM CID:95069

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$SPLASH: splash10-0a4i-0290000000-08e029f46ddc59c60937
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  151.5000 192659.5938 26
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  151.7000 277249.0000 38
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  226.4000 574624.4375 80
//