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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01256

Fraxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01256
RECORD_TITLE: Fraxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0006-0009000000-0a52c01cc53c773a80c9
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  392.1 2.71 2
  392.2 4.28 4
  392.3 5.83 5
  392.4 7.21 7
  392.5 11.36 11
  392.6 21.57 21
  392.7 37.47 37
  392.8 55.98 55
  392.9 75.23 75
  393.0 92.77 92
  393.1 99.86 99
  393.2 86.45 86
  393.3 55.04 54
  393.4 22.52 22
  393.5 4.21 4
//

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