ACCESSION: MSBNK-RIKEN_NPDepo-NGA01940
RECORD_TITLE: 16-Deethylindanomycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0006-5940200000-899633d3652abe3f340a
PK$NUM_PEAK: 328
PK$PEAK: m/z int. rel.int.
  93.2 5.02 5
  93.3 6.91 6
  93.4 11.35 11
  93.5 18.23 18
  93.6 28.27 28
  93.7 44.1 44
  93.8 66.09 66
  93.9 87.81 87
  94.0 100.0 99
  94.1 99.56 99
  94.2 90.1 90
  94.3 74.23 74
  94.4 51.72 51
  94.5 26.36 26
  94.6 7.25 7
  106.7 1.86 1
  106.8 3.35 3
  106.9 5.39 5
  107.0 6.62 6
  107.1 6.02 6
  108.7 3.22 3
  108.8 6.01 6
  108.9 9.14 9
  109.0 10.43 10
  109.1 9.44 9
  109.2 7.54 7
  109.3 5.69 5
  109.4 3.69 3
  110.4 1.2 1
  110.5 2.47 2
  110.6 4.51 4
  110.7 7.64 7
  110.8 12.05 12
  110.9 17.11 17
  111.0 21.53 21
  111.1 23.98 23
  111.2 23.28 23
  111.3 18.82 18
  111.4 11.73 11
  111.5 5.08 5
  118.6 1.49 1
  118.7 3.32 3
  118.8 5.39 5
  118.9 6.83 6
  119.0 7.33 7
  119.1 7.32 7
  119.2 7.09 7
  119.3 6.19 6
  119.4 4.26 4
  120.5 2.38 2
  120.6 3.6 3
  120.7 4.64 4
  120.8 6.01 6
  120.9 8.16 8
  121.0 10.54 10
  121.1 12.33 12
  121.2 13.17 13
  121.3 12.57 12
  121.4 9.84 9
  121.5 5.54 5
  121.6 1.81 1
  130.5 1.74 1
  130.6 3.13 3
  130.7 4.83 4
  130.8 6.66 6
  130.9 8.74 8
  131.0 11.05 11
  131.1 12.73 12
  131.2 12.53 12
  131.3 10.19 10
  131.4 6.79 6
  131.5 3.63 3
  138.7 3.99 3
  138.8 5.72 5
  138.9 8.93 8
  139.0 12.34 12
  139.1 14.06 14
  139.2 13.19 13
  139.3 10.25 10
  139.4 6.45 6
  139.5 2.95 2
  144.7 2.22 2
  144.8 3.62 3
  144.9 5.47 5
  145.0 6.94 6
  145.1 7.29 7
  145.2 6.47 6
  145.3 4.98 4
  145.6 2.75 2
  145.7 4.56 4
  145.8 7.19 7
  145.9 9.45 9
  146.0 10.45 10
  146.1 10.02 10
  146.2 8.47 8
  146.3 6.41 6
  146.7 4.43 4
  146.8 6.32 6
  146.9 7.98 7
  147.0 8.59 8
  147.1 8.38 8
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  147.5 4.62 4
  148.7 2.0 1
  148.8 3.23 3
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  149.0 8.56 8
  149.1 10.13 10
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  149.3 6.87 6
  149.4 4.45 4
  149.5 2.75 2
  156.3 1.04 1
  156.4 2.42 2
  156.5 4.85 4
  156.6 8.1 8
  156.7 12.23 12
  156.8 18.06 18
  156.9 25.58 25
  157.0 32.74 32
  157.1 37.09 37
  157.2 37.58 37
  157.3 33.62 33
  157.4 24.69 24
  157.5 12.87 12
  157.6 3.2 3
  158.7 2.95 2
  158.8 5.6 5
  158.9 9.2 9
  159.0 11.7 11
  159.1 11.56 11
  159.2 9.33 9
  159.3 6.7 6
  159.4 4.55 4
  160.8 3.34 3
  160.9 5.41 5
  161.0 7.6 7
  161.1 8.62 8
  161.2 7.83 7
  161.3 5.54 5
  161.4 2.78 2
  170.7 2.29 2
  170.8 4.02 4
  170.9 6.29 6
  171.0 7.73 7
  171.1 7.07 7
  171.2 4.63 4
  173.7 4.21 4
  173.8 6.21 6
  173.9 8.65 8
  174.0 10.89 10
  174.1 12.25 12
  174.2 11.95 11
  174.3 9.65 9
  174.4 6.04 6
  174.5 2.65 2
  184.7 1.41 1
  184.8 2.92 2
  184.9 5.12 5
  185.0 6.91 6
  185.1 7.35 7
  185.2 6.64 6
  185.3 5.62 5
  185.4 4.59 4
  186.8 2.32 2
  186.9 3.91 3
  187.0 5.5 5
  187.1 6.45 6
  187.2 6.5 6
  187.3 5.71 5
  187.4 4.25 4
  200.9 2.58 2
  201.0 4.53 4
  201.1 6.39 6
  201.2 7.16 7
  201.3 6.42 6
  201.4 4.57 4
  201.5 2.42 2
  213.8 2.37 2
  213.9 3.93 3
  214.0 4.91 4
  214.1 5.16 5
  214.2 4.98 4
  214.3 4.48 4
  214.4 3.6 3
  214.5 2.49 2
  214.6 1.65 1
  214.7 1.38 1
  214.8 1.41 1
  214.9 1.34 1
  215.0 1.15 1
  215.1 1.08 1
  215.2 1.1 1
  215.3 0.97 0
  215.4 0.67 0
  215.5 0.4 0
  215.6 0.22 0
  215.7 0.14 0
  215.8 0.15 0
  215.9 0.23 0
  216.0 0.29 0
  216.1 0.27 0
  216.2 0.2 0
  216.3 0.15 0
  216.4 0.13 0
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  216.6 0.12 0
  216.7 0.14 0
  216.8 0.22 0
  216.9 0.41 0
  217.0 0.68 0
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  220.4 1.21 1
  220.5 0.56 0
  220.6 0.28 0
  220.7 0.39 0
  220.8 0.87 0
  220.9 1.54 1
  221.0 2.15 2
  221.1 2.37 2
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  222.8 2.74 2
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  223.8 2.17 2
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  224.1 5.69 5
  224.2 4.99 4
  224.3 3.44 3
  225.4 5.78 5
  225.5 6.9 6
  225.6 8.46 8
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  225.8 21.0 20
  225.9 33.93 33
  226.0 47.79 47
  226.1 57.81 57
  226.2 60.3 60
  226.3 53.47 53
  226.4 38.26 38
  226.5 19.74 19
  226.6 5.35 5
  237.7 3.51 3
  237.8 5.48 5
  237.9 7.94 7
  238.0 10.15 10
  238.1 11.26 11
  238.2 10.54 10
  238.3 8.0 7
  238.4 4.69 4
  239.8 1.51 1
  239.9 2.85 2
  240.0 4.29 4
  240.1 5.24 5
  240.2 4.97 4
  240.3 3.44 3
  293.7 1.01 1
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  294.2 6.18 6
  294.3 4.15 4
  294.4 2.12 2
  403.6 2.12 2
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  404.2 45.51 45
  404.3 48.37 48
  404.4 46.44 46
  404.5 39.36 39
  404.6 27.48 27
  404.7 13.76 13
  404.8 3.12 3
//