ACCESSION: MSBNK-RIKEN_NPDepo-NGA02621
RECORD_TITLE: 7-Hydroxy-4-methyl-2H-1-benzopyran-2-one, 9CI, O-beta-D-Glucopyranoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-004i-0901000000-e677bdd44447af6ed3ba
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  176.2 0.4 0
  176.3 2.13 2
  176.4 6.22 6
  176.5 13.77 13
  176.6 25.62 25
  176.7 41.85 41
  176.8 61.02 60
  176.9 79.68 79
  177.0 93.59 93
  177.1 100.0 99
  177.2 98.04 97
  177.3 86.52 86
  177.4 64.42 64
  177.5 35.82 35
  177.6 10.78 10
  177.7 0.0 0
  338.5 1.71 1
  338.6 2.77 2
  338.7 4.52 4
  338.8 7.26 7
  338.9 10.73 10
  339.0 14.06 14
  339.1 16.36 16
  339.2 16.84 16
  339.3 14.7 14
  339.4 9.97 9
  339.5 4.4 4
  339.6 0.46 0
//