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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00003

Dihydrosamidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+NH4]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00003
RECORD_TITLE: Dihydrosamidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-004i-0029000000-c4fee75b3ebe0f80a139
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  226.7 1.7 1
  226.8 3.77 3
  226.9 6.5 6
  227.0 8.34 8
  227.1 8.28 8
  227.2 6.73 6
  227.3 4.62 4
  227.4 2.53 2
  244.6 2.7 2
  244.7 5.25 5
  244.8 9.85 9
  244.9 15.33 15
  245.0 19.94 19
  245.1 22.67 22
  245.2 23.0 22
  245.3 20.09 20
  245.4 13.73 13
  245.5 6.08 6
  245.6 0.62 0
  328.2 0.55 0
  328.3 2.34 2
  328.4 5.46 5
  328.5 8.65 8
  328.6 11.4 11
  328.7 16.12 16
  328.8 27.11 27
  328.9 46.38 46
  329.0 70.23 70
  329.1 90.56 90
  329.2 100.0 99
  329.3 94.93 94
  329.4 75.37 75
  329.5 46.02 45
  329.6 17.25 17
  329.7 0.7 0
//

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