MassBank Record: MSBNK-BAFG-CSL2311095596
ACCESSION: MSBNK-BAFG-CSL2311095596
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Prednisolone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C21H28O5
CH$EXACT_MASS: 360.1937
CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS
50-24-8
CH$LINK: INCHIKEY
OIGNJSKKLXVSLS-VWUMJDOOSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.432 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00dj-0960000000-d4f1740f9a3fc96a342a
PK$NUM_PEAK: 191
PK$PEAK: m/z int. rel.int.
43.028 0.5 13
55.0602 0.4 10
65.0422 0.4 10
67.0581 1 26
77.0408 2.3 59
79.0558 1.6 41
81.0714 1.4 36
83.0508 0.6 15
91.0557 5.4 140
93.0706 3.3 86
95.0503 0.4 10
95.0862 1.5 39
97.0662 0.9 23
101.0595 0.6 15
103.0545 0.6 15
105.07 5 130
107.0494 1 26
107.0857 4.2 109
109.0637 0.7 18
109.1006 1.6 41
111.0812 0.8 20
115.0544 1.4 36
117.07 1.8 46
119.0859 6.5 169
121.0646 19.3 503
121.0996 0.9 23
123.0805 1.1 28
125.0597 0.7 18
127.0558 0.6 15
128.0612 2 52
129.0703 1.7 44
130.077 0.6 15
131.0484 0.5 13
131.0852 2.7 70
132.0573 1.3 33
133.0638 1.5 39
133.1007 1.8 46
135.0798 5.8 151
135.1062 0.5 13
137.0586 0.5 13
137.097 0.5 13
139.0748 0.7 18
141.0698 1.2 31
142.0757 0.6 15
143.0862 2.6 67
145.0637 3.4 88
145.1002 4.8 125
146.0736 0.7 18
147.0804 38.3 999
147.1187 0.6 15
149.0955 0.9 23
151.0778 0.6 15
152.0616 0.4 10
153.0699 0.9 23
154.078 0.6 15
155.0863 2.6 67
156.0926 0.5 13
157.0653 0.4 10
157.1019 0.9 23
158.0711 5.2 135
159.0814 5.2 135
159.1168 0.9 23
161.0952 4.2 109
163.0746 1.5 39
163.1114 0.6 15
165.0721 1.7 44
165.0917 1.2 31
166.0778 0.7 18
167.0862 0.8 20
169.064 1 26
169.0991 1.1 28
170.0711 0.7 18
171.0805 23.4 610
171.1151 0.7 18
172.0884 0.6 15
173.0953 16.6 432
175.1124 0.9 23
177.0907 1 26
178.0809 0.7 18
179.0856 1.1 28
180.097 0.8 20
181.0645 0.9 23
181.1005 0.6 15
182.0743 0.7 18
183.0793 0.9 23
184.0875 0.8 20
185.0961 3.3 86
187.0752 0.5 13
187.111 1.7 44
190.0786 1.4 36
191.0847 1.1 28
191.1062 0.7 18
192.0947 0.7 18
193.101 1.9 49
194.0693 0.8 20
194.1069 0.4 10
195.0775 2.2 57
195.114 1.2 31
196.0877 1.7 44
197.0951 5 130
198.1049 0.7 18
199.1111 3.1 80
201.1255 0.5 13
202.0786 0.8 20
203.0858 0.7 18
204.0913 1 26
205.1009 1.7 44
206.1101 0.5 13
207.08 0.8 20
207.1168 0.6 15
208.0882 4 104
209.095 5.6 146
209.1304 0.5 13
210.1033 2.2 57
211.11 4.6 119
212.1172 0.5 13
213.091 0.7 18
213.1263 2.4 62
216.0961 0.4 10
217.1003 0.5 13
218.0739 0.5 13
218.1085 0.4 10
219.0823 0.7 18
219.1163 1.1 28
220.0862 0.4 10
221.0963 3.6 93
221.1331 0.7 18
222.1046 2.1 54
223.1111 12.5 326
223.1457 0.4 10
224.1203 1.7 44
225.1266 3.5 91
226.1333 0.4 10
227.1039 0.6 15
227.1423 0.8 20
228.0927 0.4 10
229.0979 0.5 13
231.0845 0.8 20
231.1185 1.1 28
232.0871 0.9 23
233.0953 1.7 44
233.1337 0.8 20
234.1067 1.8 46
235.1122 2.4 62
235.1444 0.5 13
236.1196 1.3 33
237.1265 5.9 153
238.1363 0.7 18
239.1418 4.8 125
241.1572 1 26
242.1164 0.5 13
243.1165 0.7 18
245.0968 1 26
246.1055 1 26
247.1124 2.4 62
248.1203 2.1 54
249.1273 5 130
249.1636 2.2 57
250.1377 0.8 20
251.1445 8.6 224
255.1341 0.4 10
259.1112 2.2 57
259.1491 0.4 10
260.1191 1.5 39
261.1275 1.7 44
261.1613 0.6 15
262.1354 0.9 23
263.1434 2.7 70
264.1517 1.3 33
265.1293 0.5 13
265.1589 7.2 187
266.1653 7.1 185
267.1745 2.5 65
271.1481 0.7 18
273.1325 0.5 13
274.1341 3.3 86
276.1477 0.8 20
277.1561 3.8 99
279.1411 1.4 36
279.1733 5.1 133
281.1522 0.6 15
283.1691 1 26
285.1891 0.9 23
289.1583 7.8 203
292.1442 0.5 13
294.1628 0.9 23
295.17 1.4 36
297.1471 0.7 18
307.1681 5.3 138
325.1805 3.6 93
343.1909 8.2 213
//