ACCESSION: MSBNK-RIKEN_NPDepo-NGA02624
RECORD_TITLE: 7-Hydroxy-4-methyl-2H-1-benzopyran-2-one, 9CI, O-beta-D-Glucopyranoside; 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: Origin: Plant, Coumarins

CH$NAME: 7-Hydroxy-4-methyl-2H-1-benzopyran-2-one, 9CI, O-beta-D-Glucopyranoside
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₁₆H₁₈O₈
CH$EXACT_MASS: 338.3171
CH$SMILES: Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
CH$IUPAC: InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
CH$LINK: INCHIKEY YUDPTGPSBJVHCN-YMILTQATSA-N
CH$LINK: PUBCHEM CID:2733779

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$SPLASH: splash10-004i-0900000000-a540a98432788a3cca3a
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  176.2 0.66 0
  176.3 2.13 2
  176.4 5.8 5
  176.5 12.27 12
  176.6 21.92 21
  176.7 35.85 35
  176.8 54.67 54
  176.9 75.65 75
  177.0 92.56 92
  177.1 100.0 99
  177.2 96.32 96
  177.3 81.94 81
  177.4 58.36 58
  177.5 30.94 30
  177.6 8.73 8
  177.7 0.0 0
//