ACCESSION: MSBNK-RIKEN_NPDepo-NGA00002
RECORD_TITLE: Dihydrosamidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-002b-0095000000-d53917a49bca598bee47
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  56.6 1.31 1
  56.7 2.69 2
  56.8 4.32 4
  56.9 5.49 5
  57.0 5.9 5
  57.1 6.01 6
  57.2 6.19 6
  57.3 5.95 5
  57.4 4.63 4
  57.5 2.51 2
  226.3 1.2 1
  226.4 2.96 2
  226.5 5.02 5
  226.6 7.15 7
  226.7 10.45 10
  226.8 16.31 16
  226.9 24.26 24
  227.0 31.27 31
  227.1 33.96 33
  227.2 31.29 31
  227.3 24.67 24
  227.4 16.31 16
  227.5 8.19 8
  227.6 2.33 2
  244.2 2.1 2
  244.3 3.22 3
  244.4 4.69 4
  244.5 7.09 7
  244.6 11.73 11
  244.7 21.8 21
  244.8 40.58 40
  244.9 65.75 65
  245.0 88.34 88
  245.1 99.99 99
  245.2 97.88 97
  245.3 81.85 81
  245.4 53.97 53
  245.5 23.1 23
  245.6 2.01 2
  328.4 2.46 2
  328.5 3.97 3
  328.6 7.08 7
  328.7 13.89 13
  328.8 26.87 26
  328.9 45.41 45
  329.0 64.12 64
  329.1 77.1 77
  329.2 81.94 81
  329.3 77.56 77
  329.4 62.15 62
  329.5 37.78 37
  329.6 13.68 13
  329.7 0.22 0
//