MassBank Record: MSBNK-RIKEN_NPDepo-NGA01940
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
147.2 8.19 8
147.3 8.07 8
147.4 7.03 7
147.5 4.62 4
148.7 2.0 1
148.8 3.23 3
148.9 5.65 5
149.0 8.56 8
149.1 10.13 10
149.2 9.29 9
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
216.5 0.12 0
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
217.1 0.91 0
217.2 0.94 0
217.3 0.73 0
217.4 0.41 0
217.5 0.17 0
217.6 0.06 0
217.7 0.06 0
217.8 0.09 0
217.9 0.12 0
218.0 0.17 0
218.1 0.25 0
218.2 0.3 0
218.3 0.26 0
218.4 0.19 0
218.5 0.2 0
218.6 0.37 0
218.7 0.65 0
218.8 0.86 0
218.9 0.92 0
219.0 0.88 0
219.1 0.81 0
219.2 0.69 0
219.3 0.51 0
219.4 0.35 0
219.5 0.3 0
219.6 0.39 0
219.7 0.52 0
219.8 0.66 0
219.9 0.83 0
220.0 1.17 1
220.1 1.63 1
220.2 1.94 1
220.3 1.8 1
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
221.2 2.0 1
221.3 1.23 1
221.4 0.45 0
221.5 0.04 0
221.6 0.01 0
221.7 0.14 0
221.8 0.63 0
221.9 1.29 1
222.0 1.85 1
222.1 2.0 1
222.2 1.7 1
222.3 1.18 1
222.4 0.72 0
222.5 0.48 0
222.6 0.56 0
222.7 1.29 1
222.8 2.74 2
222.9 4.21 4
223.0 4.65 4
223.1 3.8 3
223.8 2.17 2
223.9 3.82 3
224.0 5.22 5
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
225.7 12.44 12
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
293.8 2.43 2
293.9 4.56 4
294.0 6.53 6
294.1 7.21 7
294.2 6.18 6
294.3 4.15 4
294.4 2.12 2
403.6 2.12 2
403.7 4.5 4
403.8 9.64 9
403.9 17.89 17
404.0 28.23 28
404.1 38.31 38
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
//
system version 2.2.8-SNAPSHOT