ACCESSION: MSBNK-RIKEN_NPDepo-NGA00001
RECORD_TITLE: Dihydrosamidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0002-1090000000-9e93e99aa6f659add9d2
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  56.4 2.26 2
  56.5 3.52 3
  56.6 4.46 4
  56.7 6.13 6
  56.8 10.23 10
  56.9 17.06 17
  57.0 24.27 24
  57.1 28.57 28
  57.2 28.52 28
  57.3 24.74 24
  57.4 18.29 18
  57.5 10.38 10
  57.6 3.34 3
  84.6 1.41 1
  84.7 2.69 2
  84.8 4.99 4
  84.9 7.87 7
  85.0 10.01 9
  85.1 10.25 10
  85.2 8.68 8
  85.3 6.26 6
  85.4 3.78 3
  174.5 1.55 1
  174.6 3.12 3
  174.7 5.68 5
  174.8 8.31 8
  174.9 9.46 9
  175.0 8.66 8
  175.1 6.94 6
  175.2 5.34 5
  175.3 3.86 3
  226.3 1.9 1
  226.4 4.23 4
  226.5 6.93 6
  226.6 11.6 11
  226.7 20.83 20
  226.8 34.24 34
  226.9 46.79 46
  227.0 53.89 53
  227.1 56.15 56
  227.2 55.74 55
  227.3 50.77 50
  227.4 37.94 37
  227.5 19.89 19
  227.6 4.79 4
  244.1 1.84 1
  244.2 3.4 3
  244.3 5.22 5
  244.4 6.83 6
  244.5 8.47 8
  244.6 13.32 13
  244.7 26.54 26
  244.8 49.27 49
  244.9 74.76 74
  245.0 93.16 93
  245.1 99.99 99
  245.2 97.02 96
  245.3 85.67 85
  245.4 64.74 64
  245.5 36.76 36
  245.6 11.51 11
  245.7 0.0 0
//