ACCESSION: MSBNK-RIKEN_NPDepo-NGA01253
RECORD_TITLE: Fraxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-001i-0091000000-a0d41e3b8a1517822bfc
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  230.0 2.22 2
  230.1 3.25 3
  230.2 5.99 5
  230.3 10.9 10
  230.4 19.67 19
  230.5 33.22 33
  230.6 47.74 47
  230.7 57.18 57
  230.8 62.73 62
  230.9 72.89 72
  231.0 88.01 87
  231.1 92.64 92
  231.2 73.45 73
  231.3 38.88 38
  231.4 11.28 11
  231.5 0.0 0
  392.1 3.6 3
  392.2 4.79 4
  392.3 5.64 5
  392.4 5.8 5
  392.5 5.59 5
  392.6 5.36 5
  392.7 5.08 5
  392.8 4.76 4
  392.9 4.63 4
  393.0 4.56 4
  393.1 4.14 4
  393.2 3.44 3
  393.3 3.21 3
  393.4 3.95 3
  393.5 5.09 5
  393.6 5.61 5
  393.7 4.97 4
//