ACCESSION: MSBNK-RIKEN_NPDepo-NGA03090
RECORD_TITLE: urolithin B; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-03di-0190000000-5501f2935a1803432fb8
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  140.6 2.34 2
  140.7 3.7 3
  140.8 5.41 5
  140.9 7.37 7
  141.0 9.2 9
  141.1 10.37 10
  141.2 10.52 10
  141.3 9.41 9
  141.4 7.05 7
  141.5 3.99 3
  141.6 1.32 1
  168.6 1.98 1
  168.7 3.42 3
  168.8 5.43 5
  168.9 7.57 7
  169.0 9.23 9
  169.1 9.97 9
  169.2 9.75 9
  169.3 8.7 8
  169.4 6.78 6
  169.5 4.12 4
  169.6 1.51 1
  212.2 0.17 0
  212.3 1.21 1
  212.4 4.6 4
  212.5 11.02 11
  212.6 21.05 21
  212.7 35.57 35
  212.8 54.74 54
  212.9 75.62 75
  213.0 92.31 92
  213.1 100.0 99
  213.2 97.42 97
  213.3 84.58 84
  213.4 61.85 61
  213.5 33.86 33
  213.6 10.21 10
  213.7 0.05 0
//