ACCESSION: MSBNK-Eawag-EQ324301
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3243
CH$NAME: Prednisone
CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H26O5
CH$EXACT_MASS: 358.17802
CH$SMILES: O=C(CO)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4C(=O)C[C@@]23C
CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS
53-03-2
CH$LINK: KEGG
C07370
CH$LINK: LIPIDMAPS
LMST02030180
CH$LINK: PUBCHEM
CID:5865
CH$LINK: INCHIKEY
XOFYZVNMUHMLCC-ZPOLXVRWSA-N
CH$LINK: CHEMSPIDER
5656
CH$LINK: COMPTOX
DTXSID4021185
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 359.1857
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4l-0149000000-088a79de5c16e3384162
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0699 C7H9+ 1 93.0699 0.68
95.0491 C6H7O+ 1 95.0491 0.09
95.0856 C7H11+ 1 95.0855 1.09
99.0441 C5H7O2+ 1 99.0441 0.34
101.0598 C5H9O2+ 1 101.0597 1.13
107.0858 C8H11+ 1 107.0855 2.74
109.0649 C7H9O+ 1 109.0648 0.9
109.1011 C8H13+ 1 109.1012 -0.52
111.0806 C7H11O+ 1 111.0804 1.34
115.0753 C6H11O2+ 1 115.0754 -0.66
119.0855 C9H11+ 1 119.0855 -0.39
121.0648 C8H9O+ 1 121.0648 -0.01
123.0804 C8H11O+ 1 123.0804 0.07
135.0805 C9H11O+ 1 135.0804 0.14
137.0962 C9H13O+ 1 137.0961 0.94
139.0752 C8H11O2+ 1 139.0754 -1.41
145.0648 C10H9O+ 1 145.0648 -0.22
147.0805 C10H11O+ 1 147.0804 0.67
151.0759 C9H11O2+ 1 151.0754 3.34
153.0911 C9H13O2+ 1 153.091 0.87
159.0806 C11H11O+ 1 159.0804 0.93
161.0962 C11H13O+ 1 161.0961 0.86
163.0755 C10H11O2+ 1 163.0754 1.01
165.0911 C10H13O2+ 1 165.091 0.63
171.0805 C12H11O+ 1 171.0804 0.05
173.096 C12H13O+ 1 173.0961 -0.24
175.0753 C11H11O2+ 1 175.0754 -0.32
177.0909 C11H13O2+ 1 177.091 -0.71
181.0859 C10H13O3+ 1 181.0859 -0.06
183.1017 C10H15O3+ 1 183.1016 0.82
185.0594 C12H9O2+ 1 185.0597 -1.65
185.0964 C13H13O+ 1 185.0961 1.67
187.0755 C12H11O2+ 1 187.0754 0.72
187.1119 C13H15O+ 1 187.1117 0.74
189.091 C12H13O2+ 1 189.091 0.23
195.1016 C11H15O3+ 1 195.1016 0.15
197.0961 C14H13O+ 1 197.0961 -0.01
199.1115 C14H15O+ 1 199.1117 -1.26
201.1276 C14H17O+ 1 201.1274 0.89
203.1066 C13H15O2+ 1 203.1067 -0.28
209.0964 C15H13O+ 1 209.0961 1.43
211.1117 C15H15O+ 1 211.1117 -0.39
213.0909 C14H13O2+ 1 213.091 -0.26
213.1276 C15H17O+ 1 213.1274 0.74
215.1067 C14H15O2+ 1 215.1067 0.25
221.0963 C16H13O+ 1 221.0961 1.03
223.112 C16H15O+ 1 223.1117 0.98
225.0909 C15H13O2+ 1 225.091 -0.25
225.1273 C16H17O+ 1 225.1274 -0.36
227.1069 C15H15O2+ 1 227.1067 0.9
227.1429 C16H19O+ 1 227.143 -0.8
235.1119 C17H15O+ 1 235.1117 0.67
237.1275 C17H17O+ 1 237.1274 0.25
239.1068 C16H15O2+ 1 239.1067 0.73
239.1431 C17H19O+ 1 239.143 0.29
241.1224 C16H17O2+ 1 241.1223 0.43
247.1117 C18H15O+ 1 247.1117 -0.33
249.1274 C18H17O+ 1 249.1274 0.03
251.1427 C18H19O+ 1 251.143 -1.56
253.1225 C17H17O2+ 1 253.1223 0.77
253.1587 C18H21O+ 1 253.1587 0.19
255.1381 C17H19O2+ 1 255.138 0.64
255.1749 C18H23O+ 1 255.1743 2.31
261.1274 C19H17O+ 1 261.1274 -0.12
262.1356 C19H18O+ 1 262.1352 1.46
263.1431 C19H19O+ 1 263.143 0.37
264.1512 C19H20O+ 1 264.1509 1.19
265.1222 C18H17O2+ 1 265.1223 -0.48
265.1587 C19H21O+ 1 265.1587 0.11
267.138 C18H19O2+ 1 267.138 0.09
267.1743 C19H23O+ 1 267.1743 -0.01
275.1436 C20H19O+ 1 275.143 1.92
277.1589 C20H21O+ 1 277.1587 0.61
279.1384 C19H19O2+ 1 279.138 1.48
281.1537 C19H21O2+ 1 281.1536 0.48
283.1693 C19H23O2+ 1 283.1693 0.22
287.1433 C21H19O+ 1 287.143 0.73
293.1536 C20H21O2+ 1 293.1536 -0.12
295.1694 C20H23O2+ 1 295.1693 0.55
297.1488 C19H21O3+ 1 297.1485 0.84
299.1654 C19H23O3+ 1 299.1642 4.11
305.1538 C21H21O2+ 1 305.1536 0.73
311.1643 C20H23O3+ 1 311.1642 0.48
313.18 C20H25O3+ 1 313.1798 0.44
323.1644 C21H23O3+ 1 323.1642 0.62
329.1748 C20H25O4+ 1 329.1747 0.16
331.19 C20H27O4+ 1 331.1904 -1.07
341.1751 C21H25O4+ 1 341.1747 0.95
359.1856 C21H27O5+ 1 359.1853 0.81
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
93.0699 1022313.3 17
95.0491 324253.2 5
95.0856 373600.9 6
99.0441 68719.1 1
101.0598 776986.9 13
107.0858 351188.3 6
109.0649 620210.5 10
109.1011 71240.2 1
111.0806 321033.5 5
115.0753 79364.2 1
119.0855 221524.3 3
121.0648 360267.9 6
123.0804 385739.8 6
135.0805 950976.3 16
137.0962 1266137.9 21
139.0752 394604.1 6
145.0648 80504.8 1
147.0805 6409903.4 111
151.0759 93399.1 1
153.0911 922120.1 16
159.0806 1243918.4 21
161.0962 1271452.8 22
163.0755 683432.8 11
165.0911 350862.4 6
171.0805 2105871.5 36
173.096 1184466.4 20
175.0753 83264.4 1
177.0909 107158.1 1
181.0859 1201847.5 20
183.1017 2164512.7 37
185.0594 111147.9 1
185.0964 384128.1 6
187.0755 1185808.5 20
187.1119 262575.2 4
189.091 334588.1 5
195.1016 85929.2 1
197.0961 1477007.7 25
199.1115 739164.6 12
201.1276 62101.2 1
203.1066 223272.6 3
209.0964 576570.9 10
211.1117 513692 8
213.0909 255660.1 4
213.1276 2852123.8 49
215.1067 493402.6 8
221.0963 449626.7 7
223.112 1083412.1 18
225.0909 281752 4
225.1273 871607.6 15
227.1069 326020 5
227.1429 232834.6 4
235.1119 654219.4 11
237.1275 5297386.6 91
239.1068 1962459.3 34
239.1431 621185.8 10
241.1224 325458.4 5
247.1117 207060.1 3
249.1274 310611.5 5
251.1427 406693.9 7
253.1225 3091654.5 53
253.1587 630284.4 10
255.1381 1658207.9 28
255.1749 124639.8 2
261.1274 2308766 40
262.1356 62940.2 1
263.1431 2950238.9 51
264.1512 351222.3 6
265.1222 385956.3 6
265.1587 5876040.5 102
267.138 8737714.4 151
267.1743 652299.3 11
275.1436 507055 8
277.1589 3485755.9 60
279.1384 669608.9 11
281.1537 2086198.9 36
283.1693 2644979.6 45
287.1433 2006570.9 34
293.1536 2092685.7 36
295.1694 12689090.3 220
297.1488 821027.9 14
299.1654 71365.5 1
305.1538 8393465.6 145
311.1643 2374899.6 41
313.18 18533387.8 321
323.1644 17702046.2 307
329.1748 374228.6 6
331.19 111902.2 1
341.1751 41907461.9 727
359.1856 57539931 999
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