MassBank Record: MSBNK-RIKEN_NPDepo-NGA02100
ACCESSION: MSBNK-RIKEN_NPDepo-NGA02100
RECORD_TITLE: Crustecdysone; 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: SubCategory_DNP: : The sterols, Cholestanes
CH$NAME: Crustecdysone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C27H44O7
CH$EXACT_MASS: 480.6475
CH$SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
CH$LINK: CAS
5289-74-7
CH$LINK: CHEMSPIDER
4573597
CH$LINK: INCHIKEY
NKDFYOWSKOHCCO-YPVLXUMRSA-N
CH$LINK: COMPTOX
DTXSID5040388
CH$LINK: PUBCHEM
CID:5459840
AC$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$SPLASH: splash10-01b9-1934100000-88c141dd32264a9e7cf0
PK$NUM_PEAK: 572
PK$PEAK: m/z int. rel.int.
68.4 1.22 1
68.5 2.89 2
68.6 6.31 6
68.7 10.55 10
68.8 13.97 13
68.9 15.93 15
69.0 16.95 16
69.1 16.84 16
69.2 14.3 14
69.3 9.23 9
69.4 3.81 3
80.4 1.6 1
80.5 2.72 2
80.6 4.51 4
80.7 6.91 6
80.8 9.16 9
80.9 10.73 10
81.0 11.91 11
81.1 12.71 12
81.2 12.11 12
81.3 9.42 9
81.4 5.59 5
81.5 2.32 2
96.5 1.87 1
96.6 2.97 2
96.7 4.62 4
96.8 7.01 7
96.9 9.83 9
97.0 12.0 11
97.1 12.49 12
97.2 10.99 10
97.3 8.0 7
97.4 4.54 4
97.5 1.72 1
98.6 3.03 3
98.7 4.13 4
98.8 6.32 6
98.9 9.67 9
99.0 12.7 12
99.1 13.04 13
99.2 9.97 9
99.3 5.51 5
99.4 2.23 2
106.5 2.01 2
106.6 3.62 3
106.7 5.88 5
106.8 9.03 9
106.9 13.07 13
107.0 16.71 16
107.1 17.38 17
107.2 13.67 13
107.3 7.43 7
107.4 2.26 2
108.7 0.9 0
108.8 2.26 2
108.9 4.71 4
109.0 7.32 7
109.1 8.61 8
109.2 7.8 7
109.3 5.4 5
109.4 2.75 2
120.7 1.88 1
120.8 2.85 2
120.9 4.6 4
121.0 6.47 6
121.1 6.89 6
121.2 5.09 5
121.3 2.26 2
122.5 0.54 0
122.6 1.7 1
122.7 4.69 4
122.8 9.42 9
122.9 14.03 14
123.0 15.75 15
123.1 13.26 13
123.2 8.24 8
123.3 3.73 3
124.4 1.55 1
124.5 3.1 3
124.6 5.37 5
124.7 8.51 8
124.8 12.5 12
124.9 16.49 16
125.0 18.96 18
125.1 18.99 18
125.2 16.97 16
125.3 13.67 13
125.4 9.38 9
125.5 4.76 4
125.6 1.21 1
126.7 1.74 1
126.8 3.76 3
126.9 5.96 5
127.0 7.03 7
127.1 6.69 6
127.2 5.85 5
127.3 5.19 5
127.4 4.23 4
127.5 2.61 2
134.7 3.54 3
134.8 4.74 4
134.9 6.12 6
135.0 7.17 7
135.1 7.71 7
135.2 7.82 7
135.3 7.17 7
135.4 5.3 5
135.5 2.68 2
142.5 1.04 1
142.6 2.48 2
142.7 4.24 4
142.8 5.71 5
142.9 6.61 6
143.0 6.87 6
143.1 6.16 6
143.2 4.33 4
143.3 2.1 2
144.6 1.22 1
144.7 2.41 2
144.8 3.67 3
144.9 4.73 4
145.0 5.82 5
145.1 7.13 7
145.2 7.78 7
145.3 6.53 6
145.4 3.62 3
146.8 4.26 4
146.9 5.65 5
147.0 6.68 6
147.1 7.56 7
147.2 8.49 8
147.3 8.37 8
147.4 6.11 6
147.5 2.68 2
158.6 0.94 0
158.7 1.89 1
158.8 4.09 4
158.9 7.46 7
159.0 10.36 10
159.1 10.66 10
159.2 8.0 7
159.3 4.25 4
159.4 1.48 1
164.3 1.46 1
164.4 3.65 3
164.5 9.2 9
164.6 18.45 18
164.7 31.17 31
164.8 47.9 47
164.9 68.36 68
165.0 87.83 87
165.1 99.24 99
165.2 100.0 99
165.3 92.22 92
165.4 76.32 76
165.5 51.57 51
165.6 23.67 23
165.7 3.82 3
172.6 1.66 1
172.7 3.97 3
172.8 7.38 7
172.9 11.27 11
173.0 14.61 14
173.1 16.28 16
173.2 15.49 15
173.3 12.19 12
173.4 7.54 7
173.5 3.06 3
174.6 0.78 0
174.7 2.95 2
174.8 6.07 6
174.9 8.43 8
175.0 8.65 8
175.1 7.04 7
175.2 5.0 4
175.3 3.44 3
176.5 1.5 1
176.6 3.08 3
176.7 4.88 4
176.8 5.9 5
176.9 5.37 5
177.0 3.63 3
178.8 1.61 1
178.9 3.06 3
179.0 4.43 4
179.1 5.16 5
179.2 5.12 5
179.3 4.37 4
179.4 3.07 3
186.5 0.6 0
186.6 1.71 1
186.7 4.1 4
186.8 7.43 7
186.9 10.15 10
187.0 10.61 10
187.1 8.65 8
187.2 5.61 5
187.3 2.95 2
190.7 2.37 2
190.8 3.63 3
190.9 4.96 4
191.0 6.54 6
191.1 7.98 7
191.2 8.06 8
191.3 6.07 6
191.4 3.02 3
194.6 1.08 1
194.7 2.35 2
194.8 3.81 3
194.9 4.6 4
195.0 4.09 4
195.1 2.8 2
195.2 1.91 1
195.3 1.89 1
195.4 2.06 2
195.5 1.67 1
195.6 0.87 0
195.7 0.3 0
195.8 0.19 0
195.9 0.29 0
196.0 0.34 0
196.1 0.31 0
196.2 0.26 0
196.3 0.24 0
196.4 0.27 0
196.5 0.4 0
196.6 0.78 0
196.7 1.53 1
196.8 2.59 2
196.9 3.58 3
197.0 4.02 4
197.1 3.62 3
197.2 2.63 2
197.3 1.55 1
197.4 0.78 0
197.5 0.38 0
197.6 0.25 0
197.7 0.26 0
197.8 0.33 0
197.9 0.36 0
198.0 0.33 0
198.1 0.28 0
198.2 0.28 0
198.3 0.36 0
198.4 0.51 0
198.5 0.69 0
198.6 0.91 0
198.7 1.28 1
198.8 1.75 1
198.9 2.09 2
199.0 2.12 2
199.1 1.97 1
199.2 1.72 1
199.3 1.3 1
199.4 0.74 0
199.5 0.33 0
199.6 0.23 0
199.7 0.3 0
199.8 0.34 0
199.9 0.33 0
200.0 0.3 0
200.1 0.29 0
200.2 0.3 0
200.3 0.3 0
200.4 0.33 0
200.5 0.44 0
200.6 0.64 0
200.7 0.87 0
200.8 1.27 1
200.9 1.92 1
201.0 2.68 2
201.1 3.12 3
201.2 2.85 2
201.3 1.97 1
201.4 0.98 0
201.5 0.44 0
201.6 0.23 0
201.7 0.27 0
201.8 0.31 0
201.9 0.3 0
202.0 0.28 0
202.1 0.29 0
202.2 0.3 0
202.3 0.3 0
202.4 0.32 0
202.5 0.45 0
202.6 0.73 0
202.7 1.16 1
202.8 1.79 1
202.9 2.64 2
203.0 3.36 3
203.1 3.41 3
203.2 2.63 2
203.3 1.54 1
203.4 0.77 0
203.5 0.36 0
203.6 0.27 0
203.7 0.28 0
203.8 0.29 0
203.9 0.28 0
204.0 0.28 0
204.1 0.29 0
204.2 0.32 0
204.3 0.4 0
204.4 0.6 0
204.5 0.91 0
204.6 1.24 1
204.7 1.5 1
204.8 1.84 1
204.9 2.55 2
205.0 3.5 3
205.1 3.99 3
205.2 3.48 3
205.3 2.39 2
205.4 1.59 1
205.5 1.33 1
205.6 1.16 1
205.7 0.74 0
205.8 0.34 0
205.9 0.2 0
206.0 0.26 0
206.1 0.34 0
206.2 0.36 0
206.3 0.33 0
206.4 0.34 0
206.5 0.54 0
206.6 0.98 0
206.7 1.43 1
206.8 1.65 1
206.9 1.65 1
207.0 1.7 1
207.1 1.92 1
207.2 2.11 2
207.3 1.91 1
207.4 1.32 1
207.5 0.66 0
207.6 0.27 0
207.7 0.19 0
207.8 0.26 0
207.9 0.32 0
208.0 0.36 0
208.1 0.35 0
208.2 0.31 0
208.3 0.22 0
208.4 0.13 0
208.5 0.14 0
208.6 0.38 0
208.7 1.32 1
208.8 3.37 3
208.9 6.14 6
209.0 8.43 8
209.1 8.99 8
209.2 7.58 7
209.3 5.08 5
209.4 2.62 2
214.6 1.14 1
214.7 2.53 2
214.8 3.97 3
214.9 4.43 4
215.0 3.64 3
224.7 2.02 2
224.8 3.25 3
224.9 4.23 4
225.0 4.88 4
225.1 5.37 5
225.2 5.37 5
225.3 4.29 4
225.4 2.35 2
226.7 1.12 1
226.8 2.97 2
226.9 5.22 5
227.0 6.63 6
227.1 6.4 6
227.2 4.77 4
227.3 2.68 2
230.7 2.21 2
230.8 3.31 3
230.9 4.28 4
231.0 4.85 4
231.1 5.09 5
231.2 5.04 5
231.3 4.38 4
231.4 2.94 2
238.7 1.29 1
238.8 2.54 2
238.9 4.12 4
239.0 5.22 5
239.1 5.05 5
239.2 3.67 3
246.8 2.39 2
246.9 3.82 3
247.0 5.44 5
247.1 6.33 6
247.2 5.71 5
247.3 3.9 3
248.5 0.66 0
248.6 1.64 1
248.7 4.16 4
248.8 7.62 7
248.9 10.53 10
249.0 11.76 11
249.1 11.7 11
249.2 11.29 11
249.3 10.37 10
249.4 8.07 8
249.5 4.58 4
249.6 1.52 1
264.6 1.77 1
264.7 3.05 3
264.8 4.33 4
264.9 5.51 5
265.0 6.71 6
265.1 7.74 7
265.2 7.87 7
265.3 6.51 6
265.4 4.08 4
265.5 1.71 1
266.8 1.51 1
266.9 2.66 2
267.0 4.03 4
267.1 5.01 5
267.2 4.81 4
267.3 3.33 3
282.7 2.53 2
282.8 4.35 4
282.9 7.03 7
283.0 10.58 10
283.1 15.0 14
283.2 19.02 19
283.3 19.72 19
283.4 15.21 15
283.5 7.65 7
283.6 1.65 1
284.9 1.01 1
285.0 2.27 2
285.1 4.13 4
285.2 5.6 5
285.3 5.5 5
285.4 3.77 3
285.5 1.6 1
300.6 1.12 1
300.7 3.82 3
300.8 7.86 7
300.9 11.35 11
301.0 12.67 12
301.1 12.76 12
301.2 13.66 13
301.3 14.65 14
301.4 12.72 12
301.5 7.39 7
301.6 1.93 1
302.7 1.22 1
302.8 3.32 3
302.9 6.17 6
303.0 8.82 8
303.1 10.69 10
303.2 11.33 11
303.3 10.03 10
303.4 6.75 6
303.5 2.99 2
310.7 1.72 1
310.8 2.95 2
310.9 4.26 4
311.0 4.82 4
311.1 4.26 4
311.2 3.12 3
311.3 2.17 2
311.4 1.68 1
311.5 0.98 0
311.6 0.44 0
311.7 0.25 0
311.8 0.26 0
311.9 0.28 0
312.0 0.26 0
312.1 0.24 0
312.2 0.23 0
312.3 0.25 0
312.4 0.34 0
312.5 0.73 0
312.6 1.59 1
312.7 2.62 2
312.8 3.89 3
312.9 5.51 5
313.0 7.18 7
313.1 7.84 7
313.2 6.77 6
313.3 4.57 4
313.4 2.44 2
318.8 2.55 2
318.9 4.23 4
319.0 5.82 5
319.1 7.16 7
319.2 8.06 8
319.3 7.74 7
319.4 5.67 5
319.5 2.7 2
330.5 0.64 0
330.6 1.89 1
330.7 3.87 3
330.8 5.76 5
330.9 6.7 6
331.0 7.03 7
331.1 7.83 7
331.2 8.87 8
331.3 8.4 8
331.4 5.65 5
331.5 2.23 2
352.8 2.3 2
352.9 4.33 4
353.0 7.69 7
353.1 10.5 10
353.2 10.78 10
353.3 8.43 8
353.4 5.05 5
353.5 2.32 2
370.3 1.78 1
370.4 3.66 3
370.5 6.32 6
370.6 9.62 9
370.7 14.94 14
370.8 24.62 24
370.9 39.01 38
371.0 53.88 53
371.1 63.34 63
371.2 64.6 64
371.3 58.15 58
371.4 45.11 45
371.5 27.75 27
371.6 11.23 11
371.7 1.41 1
390.9 3.12 3
391.0 4.04 4
391.1 5.17 5
391.2 6.34 6
391.3 6.76 6
391.4 5.69 5
391.5 3.4 3
408.6 1.57 1
408.7 2.68 2
408.8 3.77 3
408.9 4.76 4
409.0 5.45 5
409.1 5.58 5
409.2 5.38 5
409.3 5.49 5
409.4 5.87 5
409.5 5.52 5
409.6 3.82 3
409.7 1.63 1
426.6 1.13 1
426.7 2.47 2
426.8 5.48 5
426.9 10.92 10
427.0 18.02 18
427.1 24.15 24
427.2 26.37 26
427.3 23.34 23
427.4 16.21 16
427.5 8.11 8
427.6 2.27 2
444.6 1.19 1
444.7 3.36 3
444.8 7.5 7
444.9 13.87 13
445.0 21.62 21
445.1 28.58 28
445.2 31.84 31
445.3 29.6 29
445.4 22.63 22
445.5 13.73 13
445.6 5.94 5
445.7 1.26 1
//
system version 2.2.8-SNAPSHOT