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MassBank Record: MSBNK-RIKEN_NPDepo-NGA04738

7-Hydroxy-4-methyl-2H-1-benzopyran-2-one, 9CI, O-beta-D-Glucopyranoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA04738
RECORD_TITLE: 7-Hydroxy-4-methyl-2H-1-benzopyran-2-one, 9CI, O-beta-D-Glucopyranoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-00b9-0900000000-c25331e715ae4784b947
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  174.2 0.01 0
  174.3 0.28 0
  174.4 6.14 6
  174.5 19.78 19
  174.6 38.52 38
  174.7 57.9 57
  174.8 74.27 74
  174.9 86.44 86
  175.0 94.95 94
  175.1 100.0 99
  175.2 98.78 98
  175.3 85.53 85
  175.4 58.42 58
  175.5 26.26 26
  175.6 3.06 3
//

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