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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01254

Fraxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01254
RECORD_TITLE: Fraxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins

CH$NAME: Fraxin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C16H18O10
CH$EXACT_MASS: 370.3159
CH$SMILES: COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
CH$IUPAC: InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1
CH$LINK: CAS 524-30-1
CH$LINK: CHEMSPIDER 4437971 4444766
CH$LINK: INCHIKEY CRSFLLTWRCYNNX-QBNNUVSCSA-N
CH$LINK: COMPTOX DTXSID30200410
CH$LINK: PUBCHEM CID:5273568

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+Na]+

PK$SPLASH: splash10-0006-0049000000-5306edf5d5f99a4e1ae0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  230.3 5.02 5
  230.4 7.93 7
  230.5 14.25 14
  230.6 21.75 21
  230.7 27.17 27
  230.8 29.74 29
  230.9 29.8 29
  231.0 26.1 26
  231.1 18.0 17
  231.2 8.71 8
  231.3 2.66 2
  392.6 6.33 6
  392.7 8.32 8
  392.8 23.12 23
  392.9 53.88 53
  393.0 86.52 86
  393.1 98.2 98
  393.2 79.73 79
  393.3 44.78 44
  393.4 15.11 15
  393.5 0.84 0
//

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