MassBank Record: MSBNK-RIKEN_NPDepo-NGA03416
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03416
RECORD_TITLE: 20-Hydroxyecdysone 2,3:20,22-diacetonide; 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: Plant
COMMENT: SubCategory_DNP: The sterols, Cholestanes
CH$NAME: 20-Hydroxyecdysone 2,3:20,22-diacetonide
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C33H52O7
CH$EXACT_MASS: 560.7782
CH$SMILES: CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C33H52O7/c1-27(2,35)13-12-26-32(9,40-29(5,6)39-26)25-11-15-33(36)20-16-22(34)21-17-23-24(38-28(3,4)37-23)18-30(21,7)19(20)10-14-31(25,33)8/h16,19,21,23-26,35-36H,10-15,17-18H2,1-9H3/t19-,21-,23+,24-,25-,26+,30+,31+,32+,33+/m0/s1
CH$LINK: CAS
22798-98-7
CH$LINK: CHEMSPIDER
9257425
CH$LINK: INCHIKEY
WXFMGCVRGSIXOB-APTIWFLNSA-N
CH$LINK: PUBCHEM
CID:11082278
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: splash10-00kr-2944700000-1e5620facf2449b9723a
PK$NUM_PEAK: 647
PK$PEAK: m/z int. rel.int.
68.6 2.03 2
68.7 3.65 3
68.8 6.89 6
68.9 10.16 10
69.0 11.47 11
69.1 10.41 10
69.2 8.07 8
69.3 5.5 5
69.4 3.14 3
80.4 3.3 3
80.5 4.22 4
80.6 5.43 5
80.7 7.71 7
80.8 10.6 10
80.9 12.14 12
81.0 11.09 11
81.1 8.45 8
81.2 6.01 6
81.3 4.46 4
81.4 2.98 2
96.2 2.55 2
96.3 4.0 3
96.4 5.14 5
96.5 6.35 6
96.6 9.69 9
96.7 16.6 16
96.8 25.11 25
96.9 31.25 31
97.0 33.59 33
97.1 34.19 34
97.2 34.18 34
97.3 31.29 31
97.4 23.23 23
97.5 12.26 12
97.6 3.47 3
98.2 1.82 1
98.3 4.34 4
98.4 6.98 6
98.5 7.88 7
98.6 8.03 8
98.7 11.89 11
98.8 21.04 21
98.9 30.03 29
99.0 31.59 31
99.1 25.02 24
99.2 15.92 15
99.3 8.99 8
99.4 4.7 4
99.5 2.05 2
106.4 0.89 0
106.5 2.1 2
106.6 4.85 4
106.7 8.75 8
106.8 12.34 12
106.9 14.4 14
107.0 14.91 14
107.1 14.0 13
107.2 11.29 11
107.3 7.03 7
107.4 2.88 2
108.5 1.52 1
108.6 3.21 3
108.7 5.18 5
108.8 6.55 6
108.9 7.3 7
109.0 7.93 7
109.1 7.93 7
109.2 6.35 6
109.3 3.59 3
122.8 2.49 2
122.9 5.25 5
123.0 9.36 9
123.1 13.46 13
123.2 15.16 15
123.3 12.89 12
123.4 7.8 7
123.5 2.93 2
124.5 1.98 1
124.6 5.62 5
124.7 13.16 13
124.8 23.69 23
124.9 33.34 33
125.0 36.86 36
125.1 32.84 32
125.2 24.93 24
125.3 17.17 17
125.4 10.54 10
125.5 4.9 4
126.5 2.18 2
126.6 4.27 4
126.7 8.82 8
126.8 14.56 14
126.9 18.57 18
127.0 19.01 18
127.1 16.36 16
127.2 12.18 12
127.3 7.76 7
127.4 4.1 4
132.8 1.46 1
132.9 2.72 2
133.0 5.48 5
133.1 8.96 8
133.2 10.63 10
133.3 8.77 8
133.4 4.7 4
134.5 1.54 1
134.6 2.87 2
134.7 5.55 5
134.8 9.2 9
134.9 12.18 12
135.0 12.87 12
135.1 11.23 11
135.2 8.41 8
135.3 5.44 5
135.4 2.83 2
136.7 2.05 2
136.8 3.99 3
136.9 5.95 5
137.0 6.97 6
137.1 6.92 6
137.2 6.12 6
137.3 4.73 4
137.4 2.94 2
142.9 3.42 3
143.0 5.16 5
143.1 6.72 6
143.2 7.28 7
143.3 6.3 6
143.4 4.16 4
144.8 3.21 3
144.9 4.67 4
145.0 6.27 6
145.1 7.12 7
145.2 6.39 6
145.3 4.3 4
146.7 2.74 2
146.8 4.09 4
146.9 8.37 8
147.0 14.64 14
147.1 18.49 18
147.2 16.4 16
147.3 10.21 10
147.4 4.69 4
148.4 1.67 1
148.5 3.47 3
148.6 6.06 6
148.7 9.24 9
148.8 12.56 12
148.9 14.58 14
149.0 13.55 13
149.1 9.49 9
149.2 4.69 4
152.9 2.17 2
153.0 4.19 4
153.1 6.4 6
153.2 7.34 7
153.3 6.16 6
153.4 3.66 3
158.6 1.07 1
158.7 2.78 2
158.8 6.08 6
158.9 10.5 10
159.0 13.82 13
159.1 13.37 13
159.2 8.99 8
159.3 3.66 3
162.4 1.48 1
162.5 3.19 3
162.6 5.78 5
162.7 8.09 8
162.8 8.62 8
162.9 7.13 7
163.0 4.98 4
164.1 1.87 1
164.2 3.45 3
164.3 4.88 4
164.4 5.39 5
164.5 5.41 5
164.6 8.2 8
164.7 18.17 18
164.8 37.27 37
164.9 60.69 60
165.0 79.6 79
165.1 89.14 89
165.2 90.49 90
165.3 84.25 84
165.4 67.74 67
165.5 42.07 42
165.6 16.7 16
165.7 2.54 2
170.7 1.2 1
170.8 2.56 2
170.9 4.73 4
171.0 6.53 6
171.1 6.68 6
171.2 5.07 5
171.3 2.84 2
172.4 2.36 2
172.5 3.27 3
172.6 5.35 5
172.7 10.09 10
172.8 18.91 18
172.9 29.84 29
173.0 36.87 36
173.1 35.31 35
173.2 27.09 27
173.3 17.82 17
173.4 10.53 10
173.5 5.03 5
173.6 1.3 1
174.5 3.0 2
174.6 4.24 4
174.7 6.44 6
174.8 8.74 8
174.9 9.22 9
175.0 7.26 7
176.5 2.08 2
176.6 3.8 3
176.7 5.86 5
176.8 8.55 8
176.9 11.77 11
177.0 14.45 14
177.1 14.32 14
177.2 10.44 10
177.3 4.96 4
178.6 1.0 0
178.7 2.7 2
178.8 6.04 6
178.9 9.6 9
179.0 11.04 11
179.1 9.19 9
179.2 5.38 5
179.3 2.07 2
188.7 2.82 2
188.8 4.22 4
188.9 5.86 5
189.0 7.63 7
189.1 8.79 8
189.2 8.23 8
189.3 5.8 5
189.4 2.85 2
190.6 2.91 2
190.7 4.12 4
190.8 6.46 6
190.9 9.28 9
191.0 11.48 11
191.1 12.4 12
191.2 11.75 11
191.3 9.51 9
191.4 6.27 6
191.5 3.21 3
194.7 1.23 1
194.8 3.24 3
194.9 7.06 7
195.0 11.23 11
195.1 13.37 13
195.2 12.25 12
195.3 8.8 8
195.4 4.96 4
195.5 2.2 2
204.7 1.11 1
204.8 2.53 2
204.9 5.32 5
205.0 8.25 8
205.1 9.07 9
205.2 6.98 6
205.3 3.63 3
212.6 1.66 1
212.7 2.94 2
212.8 4.97 4
212.9 7.12 7
213.0 8.25 8
213.1 7.65 7
213.2 5.75 5
213.3 3.6 3
214.5 0.61 0
214.6 2.2 2
214.7 6.31 6
214.8 12.54 12
214.9 18.23 18
215.0 20.31 20
215.1 18.21 18
215.2 14.08 14
215.3 10.18 10
215.4 6.66 6
215.5 3.62 3
216.7 2.64 2
216.8 4.55 4
216.9 6.27 6
217.0 7.02 7
217.1 6.59 6
217.2 5.26 5
217.3 3.6 3
222.7 1.33 1
222.8 2.77 2
222.9 4.48 4
223.0 5.33 5
223.1 4.62 4
223.2 2.91 2
224.8 3.78 3
224.9 5.61 5
225.0 7.97 7
225.1 9.39 9
225.2 8.34 8
225.3 5.13 5
225.4 1.89 1
228.7 1.94 1
228.8 3.37 3
228.9 4.83 4
229.0 5.46 5
229.1 4.82 4
229.2 3.36 3
230.6 1.23 1
230.7 3.29 3
230.8 7.65 7
230.9 13.53 13
231.0 17.77 17
231.1 17.46 17
231.2 13.08 13
231.3 7.75 7
231.4 3.89 3
232.5 2.21 2
232.6 4.28 4
232.7 6.3 6
232.8 7.34 7
232.9 7.43 7
233.0 7.48 7
233.1 8.06 8
233.2 8.73 8
233.3 8.39 8
233.4 6.42 6
233.5 3.47 3
242.6 0.84 0
242.7 2.23 2
242.8 4.9 4
242.9 7.79 7
243.0 8.89 8
243.1 7.22 7
243.2 4.01 4
254.7 1.51 1
254.8 3.73 3
254.9 7.19 7
255.0 10.46 10
255.1 11.61 11
255.2 9.97 9
255.3 6.77 6
255.4 3.83 3
260.9 2.57 2
261.0 4.28 4
261.1 5.89 5
261.2 6.31 6
261.3 5.07 5
261.4 2.95 2
264.5 2.41 2
264.6 3.55 3
264.7 6.85 6
264.8 11.36 11
264.9 14.6 14
265.0 15.42 15
265.1 14.95 14
265.2 14.27 14
265.3 12.53 12
265.4 8.75 8
265.5 4.11 4
266.8 2.43 2
266.9 3.71 3
267.0 4.7 4
267.1 6.51 6
267.2 9.44 9
267.3 11.37 11
267.4 9.73 9
267.5 5.23 5
267.6 1.33 1
282.5 2.55 2
282.6 4.73 4
282.7 9.54 9
282.8 15.98 15
282.9 21.78 21
283.0 25.28 25
283.1 25.74 25
283.2 22.56 22
283.3 16.15 16
283.4 8.84 8
283.5 3.33 3
284.6 1.23 1
284.7 3.16 3
284.8 6.83 6
284.9 11.35 11
285.0 14.89 14
285.1 16.18 16
285.2 15.3 15
285.3 12.84 12
285.4 9.16 9
285.5 5.02 5
285.6 1.79 1
288.7 3.25 3
288.8 4.33 4
288.9 5.75 5
289.0 7.24 7
289.1 8.11 8
289.2 7.97 7
289.3 6.82 6
289.4 4.88 4
289.5 2.7 2
292.8 1.66 1
292.9 3.88 3
293.0 6.77 6
293.1 8.65 8
293.2 8.23 8
293.3 5.86 5
293.4 3.17 3
294.6 1.04 1
294.7 2.25 2
294.8 5.16 5
294.9 8.87 8
295.0 11.57 11
295.1 12.11 12
295.2 11.07 11
295.3 9.78 9
295.4 8.48 8
295.5 6.44 6
295.6 3.63 3
302.7 1.51 1
302.8 3.57 3
302.9 6.27 6
303.0 8.2 8
303.1 8.17 8
303.2 6.34 6
303.3 3.98 3
310.5 0.94 0
310.6 2.11 2
310.7 4.98 4
310.8 9.54 9
310.9 15.19 15
311.0 21.19 21
311.1 27.07 27
311.2 31.86 31
311.3 32.71 32
311.4 26.59 26
311.5 14.94 14
311.6 4.13 4
312.7 2.43 2
312.8 4.11 4
312.9 7.8 7
313.0 14.2 14
313.1 21.67 21
313.2 26.06 26
313.3 23.95 23
313.4 16.19 16
313.5 7.33 7
313.6 1.98 1
326.9 2.32 2
327.0 4.45 4
327.1 6.28 6
327.2 6.36 6
327.3 4.65 4
328.6 1.93 1
328.7 4.13 4
328.8 6.94 6
328.9 9.02 9
329.0 9.58 9
329.1 9.09 9
329.2 8.31 8
329.3 7.12 7
329.4 5.11 5
329.5 2.74 2
334.7 2.82 2
334.8 4.75 4
334.9 7.27 7
335.0 9.82 9
335.1 11.48 11
335.2 11.25 11
335.3 8.81 8
335.4 5.12 5
335.5 1.96 1
340.8 1.8 1
340.9 4.35 4
341.0 8.88 8
341.1 13.39 13
341.2 15.41 15
341.3 14.33 14
341.4 11.17 11
341.5 7.06 7
341.6 3.18 3
344.7 1.74 1
344.8 3.32 3
344.9 5.02 5
345.0 5.75 5
345.1 4.95 4
345.2 3.29 3
352.6 1.06 1
352.7 4.34 4
352.8 10.9 10
352.9 19.72 19
353.0 27.5 27
353.1 30.82 30
353.2 28.54 28
353.3 21.87 21
353.4 13.24 13
353.5 5.51 5
353.6 0.92 0
356.8 1.4 1
356.9 3.0 2
357.0 5.46 5
357.1 7.52 7
357.2 7.65 7
357.3 5.67 5
357.4 2.95 2
358.9 2.88 2
359.0 5.22 5
359.1 10.45 10
359.2 17.41 17
359.3 21.4 21
359.4 18.42 18
359.5 10.2 10
359.6 2.66 2
369.0 2.38 2
369.1 3.68 3
369.2 5.04 5
369.3 5.69 5
369.4 5.12 5
369.5 3.57 3
370.8 2.32 2
370.9 4.15 4
371.0 6.13 6
371.1 7.11 7
371.2 6.46 6
371.3 4.77 4
386.8 2.22 2
386.9 3.88 3
387.0 5.85 5
387.1 7.13 7
387.2 7.14 7
387.3 6.06 6
387.4 4.45 4
390.7 1.16 1
390.8 4.92 4
390.9 12.13 12
391.0 19.89 19
391.1 24.13 24
391.2 23.51 23
391.3 19.65 19
391.4 14.38 14
391.5 8.65 8
391.6 3.81 3
402.6 1.36 1
402.7 2.99 2
402.8 5.27 5
402.9 7.06 7
403.0 7.3 7
403.1 6.12 6
408.2 1.22 1
408.3 2.7 2
408.4 5.84 5
408.5 8.54 8
408.6 8.35 8
408.7 7.53 7
408.8 12.25 12
408.9 24.46 24
409.0 38.6 38
409.1 49.26 49
409.2 56.82 56
409.3 61.5 61
409.4 57.92 57
409.5 42.19 42
409.6 20.47 20
409.7 4.02 4
410.3 2.07 2
410.4 3.48 3
410.5 4.69 4
410.6 5.46 5
410.7 5.63 5
410.8 5.44 5
410.9 6.23 6
411.0 9.67 9
411.1 15.98 15
411.2 22.96 22
411.3 26.53 26
411.4 23.43 23
411.5 14.65 14
411.6 5.39 5
426.3 2.25 2
426.4 3.62 3
426.5 5.05 5
426.6 6.59 6
426.7 8.46 8
426.8 11.16 11
426.9 16.46 16
427.0 26.51 26
427.1 40.54 40
427.2 54.42 54
427.3 63.64 63
427.4 64.34 64
427.5 53.33 53
427.6 32.36 32
427.7 10.9 10
427.8 0.15 0
428.9 1.9 1
429.0 3.83 3
429.1 5.57 5
429.2 5.55 5
429.3 3.62 3
448.9 2.9 2
449.0 4.55 4
449.1 6.08 6
449.2 6.55 6
449.3 5.65 5
449.4 3.97 3
466.2 1.03 1
466.3 2.44 2
466.4 4.62 4
466.5 6.36 6
466.6 6.85 6
466.7 7.1 7
466.8 8.51 8
466.9 10.23 10
467.0 10.43 10
467.1 10.47 10
467.2 14.05 14
467.3 20.82 20
467.4 24.35 24
467.5 19.65 19
467.6 9.71 9
467.7 1.86 1
484.3 1.58 1
484.4 4.05 4
484.5 7.35 7
484.6 10.52 10
484.7 15.73 15
484.8 28.01 27
484.9 48.93 48
485.0 72.9 72
485.1 91.19 91
485.2 99.37 99
485.3 99.99 99
485.4 96.46 96
485.5 85.31 85
485.6 60.79 60
485.7 28.01 27
485.8 3.32 3
542.9 2.37 2
543.0 3.89 3
543.1 6.35 6
543.2 8.18 8
543.3 7.95 7
543.4 5.98 5
543.5 3.71 3
//
