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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00004

Dihydrosamidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+NH4]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00004
RECORD_TITLE: Dihydrosamidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+NH4]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Coumarins

CH$NAME: Dihydrosamidin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C21H24O7
CH$EXACT_MASS: 388.4212
CH$SMILES: CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C
CH$IUPAC: InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3
CH$LINK: CAS 6005-18-1
CH$LINK: CHEMSPIDER 390650
CH$LINK: INCHIKEY ALKTVPFKDYZFGA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40943821
CH$LINK: PUBCHEM CID:2841560

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+NH4]+

PK$SPLASH: splash10-004i-0009000000-5da751212d33651d14a1
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  328.3 1.65 1
  328.4 3.69 3
  328.5 5.76 5
  328.6 7.92 7
  328.7 13.54 13
  328.8 27.59 27
  328.9 50.19 50
  329.0 74.31 74
  329.1 91.88 91
  329.2 100.0 99
  329.3 98.5 98
  329.4 84.99 84
  329.5 58.59 58
  329.6 27.19 27
  329.7 3.96 3
  406.0 2.61 2
  406.1 3.99 3
  406.2 5.37 5
  406.3 5.7 5
  406.4 4.64 4
  406.5 2.88 2
//

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