ACCESSION: MSBNK-RIKEN_NPDepo-NGA01939
RECORD_TITLE: 16-Deethylindanomycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0gb9-1120900000-0849f40e5eb1637c9834
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  93.3 1.96 1
  93.4 3.88 3
  93.5 6.43 6
  93.6 9.56 9
  93.7 14.04 14
  93.8 20.3 20
  93.9 26.73 26
  94.0 30.42 30
  94.1 30.21 30
  94.2 27.57 27
  94.3 23.57 23
  94.4 17.47 17
  94.5 9.47 9
  94.6 2.53 2
  156.4 1.79 1
  156.5 3.61 3
  156.6 6.29 6
  156.7 10.31 10
  156.8 16.51 16
  156.9 24.65 24
  157.0 32.37 32
  157.1 36.56 36
  157.2 35.45 35
  157.3 29.0 28
  157.4 18.76 18
  157.5 8.13 8
  157.6 1.05 1
  225.4 3.36 3
  225.5 5.69 5
  225.6 8.3 8
  225.7 12.05 12
  225.8 18.96 18
  225.9 29.09 29
  226.0 39.06 39
  226.1 44.85 44
  226.2 45.15 45
  226.3 40.77 40
  226.4 32.25 32
  226.5 20.41 20
  226.6 8.52 8
  226.7 0.87 0
  237.7 2.36 2
  237.8 3.92 3
  237.9 5.66 5
  238.0 7.22 7
  238.1 8.35 8
  238.2 8.69 8
  238.3 7.74 7
  238.4 5.45 5
  238.5 2.71 2
  251.7 2.37 2
  251.8 3.93 3
  251.9 5.94 5
  252.0 6.96 6
  252.1 6.47 6
  252.2 5.35 5
  252.3 4.47 4
  252.4 3.69 3
  252.5 2.43 2
  293.9 1.98 1
  294.0 3.33 3
  294.1 4.79 4
  294.2 5.75 5
  294.3 5.71 5
  294.4 4.46 4
  294.5 2.45 2
  403.4 1.18 1
  403.5 2.34 2
  403.6 4.01 4
  403.7 7.02 7
  403.8 12.95 12
  403.9 22.81 22
  404.0 36.05 36
  404.1 50.91 50
  404.2 64.56 64
  404.3 72.85 72
  404.4 71.65 71
  404.5 59.62 59
  404.6 39.98 39
  404.7 19.48 19
  404.8 5.44 5
  404.9 0.0 0
  421.8 0.97 0
  421.9 2.18 2
  422.0 4.26 4
  422.1 6.51 6
  422.2 7.99 7
  422.3 8.24 8
  422.4 7.32 7
  422.5 5.43 5
  422.6 3.05 3
  429.7 1.36 1
  429.8 2.63 2
  429.9 4.19 4
  430.0 5.44 5
  430.1 6.13 6
  430.2 6.64 6
  430.3 7.15 7
  430.4 6.88 6
  430.5 5.1 5
  430.6 2.42 2
  447.5 0.83 0
  447.6 2.18 2
  447.7 4.88 4
  447.8 8.91 8
  447.9 13.59 13
  448.0 18.38 18
  448.1 23.33 23
  448.2 28.06 28
  448.3 31.13 31
  448.4 30.6 30
  448.5 25.25 25
  448.6 16.05 16
  448.7 6.48 6
  448.8 0.47 0
  465.4 1.08 1
  465.5 3.22 3
  465.6 6.72 6
  465.7 11.46 11
  465.8 19.4 19
  465.9 33.62 33
  466.0 53.78 53
  466.1 74.82 74
  466.2 91.23 91
  466.3 100.0 99
  466.4 98.64 98
  466.5 84.19 84
  466.6 57.68 57
  466.7 27.68 27
  466.8 5.52 5
  466.9 0.0 0
//