ACCESSION: MSBNK-RIKEN_NPDepo-NGA03089
RECORD_TITLE: urolithin B; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Coumarins

CH$NAME: urolithin B
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₁₃H₈O₃
CH$EXACT_MASS: 212.2069
CH$SMILES: O=c1oc2cc(O)ccc2c2ccccc12
CH$IUPAC: InChI=1S/C13H8O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7,14H
CH$LINK: CAS 1139-83-9
CH$LINK: CHEMSPIDER 4589709
CH$LINK: INCHIKEY WXUQMTRHPNOXBV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00150610
CH$LINK: PUBCHEM CID:5380406

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0090000000-c77c25409f9bd4d2aeac
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  212.3 1.04 1
  212.4 4.03 4
  212.5 10.35 10
  212.6 21.05 21
  212.7 36.88 36
  212.8 56.94 56
  212.9 77.37 77
  213.0 92.82 92
  213.1 100.0 99
  213.2 98.26 98
  213.3 86.68 86
  213.4 64.43 64
  213.5 35.86 35
  213.6 11.09 11
  213.7 0.01 0
//