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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01938

16-Deethylindanomycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01938
RECORD_TITLE: 16-Deethylindanomycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe, Heterocyclic compounds, Pyrans

CH$NAME: 16-Deethylindanomycin
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C29H39NO4
CH$EXACT_MASS: 465.6385
CH$SMILES: CC/C(=C\C=C\C1C=CC2CCCC2C1C(=O)c1ccc[nH]1)C1OC(C(C)C(=O)O)CCC1C
CH$IUPAC: InChI=1S/C29H39NO4/c1-4-20(28-18(2)13-16-25(34-28)19(3)29(32)33)8-5-10-22-15-14-21-9-6-11-23(21)26(22)27(31)24-12-7-17-30-24/h5,7-8,10,12,14-15,17-19,21-23,25-26,28,30H,4,6,9,11,13,16H2,1-3H3,(H,32,33)/b10-5+,20-8+
CH$LINK: CAS 117615-33-5
CH$LINK: CHEMSPIDER 4947831
CH$LINK: INCHIKEY HSZFOQSMGNAIJM-RVLOVFQDSA-N
CH$LINK: PUBCHEM CID:5331859

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+H]+

PK$SPLASH: splash10-014i-0000900000-1eb35cd3076151965363
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  156.7 2.08 2
  156.8 4.1 4
  156.9 6.47 6
  157.0 8.13 8
  157.1 8.56 8
  157.2 8.1 8
  157.3 7.07 7
  157.4 5.33 5
  157.5 3.02 3
  225.6 1.35 1
  225.7 2.53 2
  225.8 4.38 4
  225.9 6.38 6
  226.0 7.86 7
  226.1 8.54 8
  226.2 8.59 8
  226.3 8.01 8
  226.4 6.49 6
  226.5 4.1 4
  226.6 1.65 1
  403.7 1.57 1
  403.8 2.69 2
  403.9 4.97 4
  404.0 8.49 8
  404.1 12.3 12
  404.2 14.98 14
  404.3 15.86 15
  404.4 15.16 15
  404.5 12.98 12
  404.6 9.14 9
  404.7 4.42 4
  404.8 0.74 0
  447.7 2.4 2
  447.8 3.83 3
  447.9 6.04 6
  448.0 9.05 9
  448.1 12.19 12
  448.2 14.62 14
  448.3 15.93 15
  448.4 15.77 15
  448.5 13.38 13
  448.6 8.71 8
  448.7 3.54 3
  465.4 0.6 0
  465.5 2.44 2
  465.6 6.23 6
  465.7 12.35 12
  465.8 21.89 21
  465.9 36.5 36
  466.0 56.13 56
  466.1 76.87 76
  466.2 92.82 92
  466.3 100.0 99
  466.4 96.9 96
  466.5 82.37 82
  466.6 57.14 57
  466.7 28.05 28
  466.8 5.82 5
  466.9 0.0 0
//

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