ACCESSION: MSBNK-RIKEN_NPDepo-NGA03092
RECORD_TITLE: urolithin B; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0006-0900000000-98f3273d3c924c5c6a9e
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  114.4 1.5 1
  114.5 3.69 3
  114.6 7.71 7
  114.7 13.67 13
  114.8 21.09 21
  114.9 28.88 28
  115.0 35.19 35
  115.1 37.98 37
  115.2 36.32 36
  115.3 30.7 30
  115.4 22.2 22
  115.5 12.42 12
  115.6 4.02 4
  138.7 2.66 2
  138.8 3.72 3
  138.9 4.83 4
  139.0 5.69 5
  139.1 6.14 6
  139.2 6.07 6
  139.3 5.25 5
  139.4 3.63 3
  140.3 1.18 1
  140.4 3.66 3
  140.5 9.45 9
  140.6 19.2 19
  140.7 33.17 33
  140.8 51.65 51
  140.9 72.86 72
  141.0 91.09 90
  141.1 100.0 99
  141.2 97.36 97
  141.3 84.34 84
  141.4 62.49 62
  141.5 35.62 35
  141.6 11.93 11
  141.7 0.0 0
  156.7 2.37 2
  156.8 3.96 3
  156.9 5.9 5
  157.0 7.51 7
  157.1 8.19 8
  157.2 7.87 7
  157.3 6.73 6
  157.4 4.9 4
  157.5 2.67 2
  166.7 2.0 1
  166.8 3.16 3
  166.9 4.47 4
  167.0 5.56 5
  167.1 6.01 6
  167.2 5.65 5
  167.3 4.73 4
  167.4 3.61 3
  167.5 2.63 2
  167.6 2.37 2
  167.7 3.37 3
  167.8 5.49 5
  167.9 7.8 7
  168.0 9.42 9
  168.1 10.1 10
  168.2 9.85 9
  168.3 8.61 8
  168.7 6.34 6
  168.8 9.95 9
  168.9 13.48 13
  169.0 15.53 15
  169.1 15.83 15
  169.2 14.97 14
  169.3 13.38 13
  169.4 10.77 10
  169.5 6.93 6
  169.6 2.84 2
  212.6 2.03 2
  212.7 3.27 3
  212.8 5.03 5
  212.9 7.21 7
  213.0 9.16 9
  213.1 10.06 10
  213.2 9.59 9
  213.3 7.99 7
  213.4 5.63 5
  213.5 3.01 3
//