MassBank Record: MSBNK-RIKEN_NPDepo-NGA00946
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00946
RECORD_TITLE: Hydrocortisone acetate; 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: Animal, Pregnanes
CH$NAME: Hydrocortisone acetate
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C23H32O6
CH$EXACT_MASS: 404.5079
CH$SMILES: CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(O)C[C@@]21C
CH$IUPAC: InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16?,17?,18?,20?,21-,22-,23-/m0/s1
CH$LINK: CAS
50-03-3
CH$LINK: CHEMSPIDER
5542 92194
CH$LINK: INCHIKEY
ALEXXDVDDISNDU-IEVVGEFUSA-N
CH$LINK: PUBCHEM
CID:24944334
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: splash10-0a4i-0589400000-3fb2f2b86b20d269ea61
PK$NUM_PEAK: 359
PK$PEAK: m/z int. rel.int.
96.7 2.28 2
96.8 3.72 3
96.9 5.95 5
97.0 8.21 8
97.1 9.36 9
97.2 8.72 8
97.3 6.52 6
97.4 3.68 3
100.5 2.68 2
100.6 3.65 3
100.7 4.52 4
100.8 5.71 5
100.9 7.54 7
101.0 9.46 9
101.1 10.29 10
101.2 9.22 9
101.3 6.46 6
101.4 3.15 3
108.7 1.71 1
108.8 3.12 3
108.9 4.33 4
109.0 4.77 4
109.1 4.35 4
109.2 3.37 3
118.6 1.93 1
118.7 3.73 3
118.8 6.06 6
118.9 8.14 8
119.0 9.04 9
119.1 8.55 8
119.2 7.37 7
119.3 6.06 6
119.4 4.49 4
119.5 2.56 2
120.4 1.34 1
120.5 2.93 2
120.6 5.36 5
120.7 8.6 8
120.8 12.3 12
120.9 15.46 15
121.0 17.0 16
121.1 16.89 16
121.2 15.65 15
121.3 13.15 13
121.4 9.0 8
121.5 4.19 4
121.6 0.81 0
122.7 1.82 1
122.8 3.21 3
122.9 4.64 4
123.0 5.63 5
123.1 5.9 5
123.2 5.35 5
123.3 4.01 4
123.4 2.22 2
134.7 2.83 2
134.8 4.35 4
134.9 5.93 5
135.0 6.86 6
135.1 6.79 6
135.2 5.89 5
135.3 4.55 4
135.4 3.06 3
146.7 2.85 2
146.8 4.09 4
146.9 5.55 5
147.0 6.96 6
147.1 7.83 7
147.2 7.59 7
147.3 6.01 6
147.4 3.6 3
158.7 2.65 2
158.8 3.93 3
158.9 5.29 5
159.0 6.39 6
159.1 6.96 6
159.2 6.87 6
159.3 6.09 6
159.4 4.6 4
159.5 2.67 2
162.7 2.17 2
162.8 3.86 3
162.9 5.55 5
163.0 6.81 6
163.1 7.4 7
163.2 7.09 7
163.3 5.67 5
163.4 3.4 3
168.7 2.19 2
168.8 3.67 3
168.9 5.11 5
169.0 5.87 5
169.1 5.77 5
169.2 5.13 5
169.3 4.19 4
169.4 2.9 2
170.7 1.8 1
170.8 3.54 3
170.9 5.62 5
171.0 7.2 7
171.1 7.63 7
171.2 6.83 6
171.3 5.23 5
171.4 3.33 3
172.6 1.41 1
172.7 2.66 2
172.8 4.42 4
172.9 6.55 6
173.0 8.47 8
173.1 9.36 9
173.2 8.68 8
173.3 6.63 6
173.4 4.01 4
173.5 1.76 1
184.7 2.72 2
184.8 4.04 4
184.9 5.64 5
185.0 7.21 7
185.1 8.45 8
185.2 8.94 8
185.3 8.16 8
185.4 5.9 5
185.5 2.94 2
186.6 2.57 2
186.7 4.55 4
186.8 7.48 7
186.9 10.52 10
187.0 12.91 12
187.1 14.31 14
187.2 14.37 14
187.3 12.58 12
187.4 8.96 8
187.5 4.66 4
187.6 1.33 1
200.8 2.88 2
200.9 4.24 4
201.0 5.42 5
201.1 6.18 6
201.2 6.54 6
201.3 6.23 6
201.4 4.78 4
201.5 2.51 2
208.8 1.93 1
208.9 3.29 3
209.0 4.84 4
209.1 5.87 5
209.2 5.92 5
209.3 5.03 5
209.4 3.53 3
212.7 2.07 2
212.8 3.42 3
212.9 4.95 4
213.0 6.31 6
213.1 7.04 7
213.2 6.81 6
213.3 5.58 5
213.4 3.65 3
222.8 1.91 1
222.9 3.63 3
223.0 5.76 5
223.1 7.49 7
223.2 8.18 8
223.3 7.65 7
223.4 5.95 5
223.5 3.52 3
224.7 1.97 1
224.8 3.18 3
224.9 4.91 4
225.0 6.65 6
225.1 7.73 7
225.2 7.81 7
225.3 6.86 6
225.4 4.99 4
225.5 2.69 2
226.8 1.64 1
226.9 3.14 3
227.0 5.5 5
227.1 7.59 7
227.2 8.12 8
227.3 6.7 6
227.4 4.15 4
227.5 1.71 1
238.6 1.67 1
238.7 2.97 2
238.8 5.7 5
238.9 9.77 9
239.0 14.0 13
239.1 16.77 16
239.2 17.08 17
239.3 14.81 14
239.4 10.48 10
239.5 5.37 5
239.6 1.37 1
240.4 1.96 1
240.5 3.32 3
240.6 4.87 4
240.7 7.11 7
240.8 11.29 11
240.9 17.72 17
241.0 24.44 24
241.1 28.75 28
241.2 29.52 29
241.3 27.01 26
241.4 21.35 21
241.5 13.14 13
241.6 4.99 4
241.7 0.19 0
248.7 2.07 2
248.8 3.27 3
248.9 4.55 4
249.0 5.62 5
249.1 6.33 6
249.2 6.62 6
249.3 6.26 6
249.4 4.99 4
249.5 3.03 3
250.8 3.66 3
250.9 5.25 5
251.0 7.14 7
251.1 8.17 8
251.2 7.82 7
251.3 6.46 6
251.4 4.58 4
251.5 2.53 2
262.8 2.33 2
262.9 4.31 4
263.0 6.16 6
263.1 7.13 7
263.2 6.93 6
263.3 5.66 5
263.4 3.63 3
266.6 3.02 3
266.7 4.9 4
266.8 8.25 8
266.9 13.38 13
267.0 19.65 19
267.1 25.14 25
267.2 27.28 27
267.3 24.33 24
267.4 16.9 16
267.5 8.16 8
267.6 1.75 1
268.7 1.52 1
268.8 3.03 3
268.9 5.45 5
269.0 7.88 7
269.1 9.25 9
269.2 9.18 9
269.3 7.89 7
269.4 5.83 5
269.5 3.5 3
280.4 1.48 1
280.5 2.71 2
280.6 4.32 4
280.7 6.53 6
280.8 9.54 9
280.9 13.34 13
281.0 17.34 17
281.1 20.49 20
281.2 21.75 21
281.3 20.43 20
281.4 16.31 16
281.5 10.14 10
281.6 3.99 3
290.6 1.38 1
290.7 2.94 2
290.8 6.79 6
290.9 12.79 12
291.0 19.12 19
291.1 23.28 23
291.2 23.61 23
291.3 20.0 19
291.4 13.71 13
291.5 6.89 6
291.6 1.76 1
298.8 2.32 2
298.9 4.11 4
299.0 6.39 6
299.1 8.66 8
299.2 10.1 10
299.3 9.71 9
299.4 7.17 7
299.5 3.62 3
308.3 1.18 1
308.4 3.01 3
308.5 5.37 5
308.6 8.13 8
308.7 13.26 13
308.8 24.45 24
308.9 43.38 43
309.0 65.98 65
309.1 83.93 83
309.2 90.82 90
309.3 85.64 85
309.4 70.37 70
309.5 47.81 47
309.6 23.36 23
309.7 4.93 4
309.8 0.0 0
326.3 0.61 0
326.4 2.3 2
326.5 5.0 4
326.6 8.44 8
326.7 13.9 13
326.8 24.38 24
326.9 41.25 41
327.0 61.17 61
327.1 77.58 77
327.2 85.34 85
327.3 82.64 82
327.4 69.42 69
327.5 47.54 47
327.6 23.11 23
327.7 4.76 4
327.8 0.0 0
344.5 1.69 1
344.6 2.79 2
344.7 4.03 4
344.8 5.68 5
344.9 8.36 8
345.0 12.31 12
345.1 16.67 16
345.2 19.75 19
345.3 19.9 19
345.4 16.35 16
345.5 10.07 10
345.6 3.72 3
368.8 2.53 2
368.9 4.35 4
369.0 6.89 6
369.1 9.29 9
369.2 10.54 10
369.3 10.12 10
369.4 8.12 8
369.5 5.12 5
369.6 2.16 2
386.8 2.02 2
386.9 3.85 3
387.0 5.81 5
387.1 7.04 7
387.2 6.89 6
387.3 5.43 5
387.4 3.37 3
404.3 1.15 1
404.4 3.27 3
404.5 6.66 6
404.6 11.02 11
404.7 16.87 16
404.8 26.44 26
404.9 42.06 42
405.0 62.6 62
405.1 82.59 82
405.2 96.08 95
405.3 100.0 99
405.4 92.64 92
405.5 72.8 72
405.6 43.99 43
405.7 16.46 16
405.8 1.01 1
//
