MassBank Record: MSBNK-RIKEN_NPDepo-NGA00024
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00024
RECORD_TITLE: 2-Deoxycrustecdysone; 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$NAME: 2-Deoxycrustecdysone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C27H44O6
CH$EXACT_MASS: 464.6481
CH$SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3/t16-,17?,19-,21?,22+,24+,25+,26+,27+/m0/s1
CH$LINK: CAS
17942-08-4
CH$LINK: INCHIKEY
JNTQSSGVHLUIBL-WJVNIYTESA-N
CH$LINK: PUBCHEM
CID:9956106
AC$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$SPLASH: splash10-0aor-1924100000-f874c84096d854f78a4d
PK$NUM_PEAK: 340
PK$PEAK: m/z int. rel.int.
68.5 0.96 0
68.6 2.83 2
68.7 7.23 7
68.8 12.47 12
68.9 15.49 15
69.0 15.51 15
69.1 14.36 14
69.2 12.94 12
69.3 10.07 10
69.4 5.58 5
69.5 1.55 1
80.5 1.51 1
80.6 2.93 2
80.7 5.48 5
80.8 8.93 8
80.9 12.15 12
81.0 13.37 13
81.1 11.74 11
81.2 8.19 8
81.3 4.52 4
81.4 1.97 1
96.6 1.69 1
96.7 3.43 3
96.8 6.85 6
96.9 11.08 11
97.0 14.0 13
97.1 13.85 13
97.2 10.81 10
97.3 6.68 6
97.4 3.2 3
98.5 1.6 1
98.6 3.34 3
98.7 5.67 5
98.8 7.75 7
98.9 8.82 8
99.0 8.67 8
99.1 7.57 7
99.2 5.82 5
99.3 3.84 3
106.6 2.08 2
106.7 3.73 3
106.8 6.4 6
106.9 9.98 9
107.0 13.12 13
107.1 13.83 13
107.2 11.31 11
107.3 6.94 6
107.4 3.0 2
108.7 1.53 1
108.8 3.29 3
108.9 5.89 5
109.0 8.44 8
109.1 9.89 9
109.2 9.7 9
109.3 7.86 7
109.4 4.92 4
109.5 2.07 2
122.5 1.44 1
122.6 3.21 3
122.7 5.79 5
122.8 8.7 8
122.9 11.48 11
123.0 14.18 14
123.1 16.5 16
123.2 16.81 16
123.3 13.37 13
123.4 7.17 7
123.5 1.67 1
124.4 1.32 1
124.5 2.99 2
124.6 5.43 5
124.7 8.21 8
124.8 11.32 11
124.9 14.98 14
125.0 18.69 18
125.1 20.98 20
125.2 20.15 20
125.3 15.55 15
125.4 8.62 8
125.5 2.48 2
126.8 3.83 3
126.9 4.95 4
127.0 6.41 6
127.1 7.92 7
127.2 8.3 8
127.3 6.7 6
127.4 3.8 3
130.7 2.63 2
130.8 3.79 3
130.9 5.03 5
131.0 5.81 5
131.1 5.42 5
131.2 3.74 3
142.8 3.83 3
142.9 5.81 5
143.0 7.99 7
143.1 8.65 8
143.2 6.95 6
143.3 3.98 3
144.7 2.62 2
144.8 4.47 4
144.9 6.11 6
145.0 6.55 6
145.1 5.59 5
145.2 3.9 3
146.7 2.04 2
146.8 4.12 4
146.9 7.15 7
147.0 10.02 10
147.1 11.52 11
147.2 10.95 10
147.3 8.39 8
147.4 4.77 4
147.5 1.71 1
148.8 1.98 1
148.9 3.41 3
149.0 4.53 4
149.1 5.17 5
149.2 5.4 5
149.3 4.98 4
149.4 3.6 3
158.8 3.62 3
158.9 5.05 5
159.0 6.32 6
159.1 6.72 6
159.2 5.92 5
159.3 4.21 4
159.4 2.34 2
160.6 1.1 1
160.7 2.75 2
160.8 5.26 5
160.9 7.61 7
161.0 8.85 8
161.1 8.67 8
161.2 7.16 7
161.3 4.72 4
161.4 2.23 2
164.3 2.64 2
164.4 4.23 4
164.5 5.38 5
164.6 7.0 6
164.7 13.21 13
164.8 28.03 28
164.9 49.11 49
165.0 68.5 68
165.1 81.0 80
165.2 87.16 87
165.3 86.0 85
165.4 72.29 72
165.5 45.86 45
165.6 17.58 17
165.7 0.94 0
170.5 1.58 1
170.6 3.43 3
170.7 5.9 5
170.8 8.07 8
170.9 9.58 9
171.0 10.87 10
171.1 11.89 11
171.2 11.56 11
171.3 9.32 9
171.4 6.09 6
171.5 3.41 3
172.6 1.89 1
172.7 4.3 4
172.8 7.55 7
172.9 9.97 9
173.0 10.05 10
173.1 8.17 8
173.2 5.92 5
173.3 4.2 4
173.4 2.93 2
174.6 2.65 2
174.7 4.44 4
174.8 6.77 6
174.9 9.16 9
175.0 11.17 11
175.1 12.65 12
175.2 13.36 13
175.3 12.42 12
175.4 9.12 9
175.5 4.48 4
188.6 2.09 2
188.7 3.36 3
188.8 5.36 5
188.9 8.23 8
189.0 10.91 10
189.1 11.61 11
189.2 9.78 9
189.3 6.62 6
189.4 3.64 3
192.6 1.4 1
192.7 2.84 2
192.8 4.83 4
192.9 6.66 6
193.0 7.24 7
193.1 6.0 5
193.2 3.64 3
214.7 2.13 2
214.8 4.0 3
214.9 6.25 6
215.0 8.42 8
215.1 9.75 9
215.2 9.32 9
215.3 6.89 6
215.4 3.56 3
216.8 1.93 1
216.9 3.37 3
217.0 4.81 4
217.1 5.31 5
217.2 4.3 4
217.3 2.37 2
232.7 1.99 1
232.8 4.97 4
232.9 9.64 9
233.0 13.9 13
233.1 15.54 15
233.2 14.61 14
233.3 12.68 12
233.4 10.22 10
233.5 6.8 6
233.6 2.95 2
248.7 2.23 2
248.8 3.55 3
248.9 4.91 4
249.0 6.22 6
249.1 7.4 7
249.2 8.0 7
249.3 7.34 7
249.4 5.27 5
249.5 2.61 2
266.7 1.57 1
266.8 3.46 3
266.9 6.26 6
267.0 8.48 8
267.1 9.54 9
267.2 10.15 10
267.3 10.62 10
267.4 9.85 9
267.5 7.03 7
267.6 3.35 3
268.7 1.17 1
268.8 2.99 2
268.9 5.62 5
269.0 7.47 7
269.1 7.4 7
269.2 5.68 5
269.3 3.44 3
284.5 2.05 2
284.6 3.38 3
284.7 5.53 5
284.8 8.01 8
284.9 9.98 9
285.0 11.46 11
285.1 13.52 13
285.2 16.35 16
285.3 17.76 17
285.4 15.17 15
285.5 9.0 8
285.6 2.83 2
286.8 2.29 2
286.9 4.17 4
287.0 7.05 7
287.1 9.57 9
287.2 9.86 9
287.3 7.53 7
287.4 4.17 4
302.7 1.65 1
302.8 3.5 3
302.9 6.05 6
303.0 7.71 7
303.1 7.21 7
303.2 5.08 5
303.3 2.91 2
312.8 1.7 1
312.9 3.32 3
313.0 4.8 4
313.1 5.43 5
313.2 5.21 5
313.3 4.56 4
313.4 3.57 3
314.8 3.02 3
314.9 4.45 4
315.0 6.19 6
315.1 8.49 8
315.2 10.59 10
315.3 10.72 10
315.4 8.06 8
315.5 4.03 4
336.9 3.63 3
337.0 5.35 5
337.1 6.94 6
337.2 7.19 7
337.3 5.81 5
337.4 3.59 3
354.4 2.44 2
354.5 4.03 4
354.6 6.58 6
354.7 11.68 11
354.8 22.44 22
354.9 41.01 40
355.0 64.98 64
355.1 87.19 87
355.2 100.0 99
355.3 98.73 98
355.4 82.1 82
355.5 53.69 53
355.6 23.55 23
355.7 3.26 3
392.7 1.72 1
392.8 3.82 3
392.9 7.61 7
393.0 11.43 11
393.1 12.65 12
393.2 10.74 10
393.3 7.77 7
393.4 5.65 5
393.5 4.05 4
410.7 2.73 2
410.8 4.3 4
410.9 7.33 7
411.0 12.08 12
411.1 17.79 17
411.2 22.23 22
411.3 22.53 22
411.4 17.54 17
411.5 9.53 9
411.6 2.71 2
428.7 2.94 2
428.8 7.0 6
428.9 14.45 14
429.0 22.0 21
429.1 26.64 26
429.2 28.08 28
429.3 27.71 27
429.4 25.96 25
429.5 21.65 21
429.6 14.23 14
429.7 5.97 5
429.8 0.4 0
//
