ACCESSION: MSBNK-RIKEN_NPDepo-NGA03091
RECORD_TITLE: urolithin B; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-0790000000-05aca33c2a2b18eb0b0a
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  140.3 0.42 0
  140.4 1.78 1
  140.5 4.64 4
  140.6 9.48 9
  140.7 17.08 17
  140.8 27.75 27
  140.9 39.58 39
  141.0 48.64 48
  141.1 51.96 51
  141.2 49.74 49
  141.3 43.43 43
  141.4 33.44 33
  141.5 20.55 20
  141.6 8.16 8
  141.7 0.62 0
  168.4 3.12 3
  168.5 4.52 4
  168.6 7.33 7
  168.7 11.9 11
  168.8 17.99 17
  168.9 24.48 24
  169.0 29.62 29
  169.1 32.1 32
  169.2 31.62 31
  169.3 28.25 28
  169.4 21.83 21
  169.5 13.1 13
  169.6 4.79 4
  169.7 0.13 0
  212.2 0.11 0
  212.3 1.27 1
  212.4 4.98 4
  212.5 11.9 11
  212.6 22.3 22
  212.7 36.87 36
  212.8 55.95 55
  212.9 76.62 76
  213.0 92.79 92
  213.1 100.0 99
  213.2 97.66 97
  213.3 85.64 85
  213.4 63.28 63
  213.5 34.69 34
  213.6 10.12 10
  213.7 0.0 0
//