ACCESSION: MSBNK-RIKEN_NPDepo-CB000240
RECORD_TITLE: urolithin B; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$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$SPLASH: splash10-03di-0090000000-df986116fbd59ced50ef
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  140.4000 188377.0938 30
  140.5000 306112.7813 49
  140.6000 421461.9375 68
  140.7000 1399145.5000 231
  140.8000 370231.0000 60
  140.9000 457737.2188 75
  141.0000 245494.8438 39
  141.1000 224334.2188 36
  141.2000 259814.0156 42
  141.3000 258700.2969 41
  141.4000 201423.4844 32
  168.4000 250586.0938 40
  168.5000 282565.6250 45
  168.6000 385663.9063 63
  168.7000 454237.0625 74
  168.8000 302453.4375 49
  168.9000 219402.0313 35
  169.0000 329659.9063 53
  169.1000 272701.2500 44
  169.2000 233562.1406 37
  169.3000 234675.8594 37
  169.4000 246449.4375 39
  212.3000 684935.3750 112
  212.4000 1931024.6250 319
  212.5000 3792202.7500 628
  212.6000 4353038.5000 721
  212.7000 5138367.0000 852
  212.8000 5335335.5000 885
  212.9000 5625062.0000 933
  213.0000 6021226.0000 999
  213.1000 5450207.5000 904
  213.2000 5280606.0000 875
  213.3000 5067088.5000 840
  213.4000 3632782.5000 602
  213.5000 1587045.2500 262
  213.6000 1268045.0000 209
  213.7000 1191994.3750 196
  213.8000 1122943.8750 185
  213.9000 1511312.6250 249
  214.0000 3130973.5000 518
  214.1000 912769.8125 150
  214.2000 785965.3125 129
  214.3000 819854.0000 135
  214.4000 645159.7500 106
  214.5000 196332.2031 31
  214.6000 139850.8906 22
  214.8000 134123.2031 21
  214.9000 139850.8906 22
  215.3000 134759.6250 21
  253.5000 198082.3281 31
  253.7000 198082.3281 31
  253.8000 163398.0469 26
  253.9000 212719.7188 34
  254.0000 248676.8750 40
  254.1000 535220.0625 87
  254.2000 436099.3438 71
  254.3000 323773.1563 52
  254.4000 332682.8750 54
  424.7000 194900.2969 31
  424.8000 160216.0000 25
  424.9000 194423.0000 31
  425.0000 174216.9688 27
  425.1000 145578.5781 23
  425.2000 152897.2969 24
//