ACCESSION: MSBNK-Eawag-EQ324355
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 75; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 403.1766
MS$FOCUSED_ION: PRECURSOR_M/Z 357.1707
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: splash10-00di-1900000000-06d289c40615662ab14e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -1.02
59.0138 C2H3O2- 1 59.0139 -0.05
69.0346 C4H5O- 1 69.0346 -0.41
79.0554 C6H7- 1 79.0553 1.34
80.0268 C5H4O- 1 80.0268 0.83
81.0347 C5H5O- 1 81.0346 1.01
83.0504 C5H7O- 1 83.0502 1.95
91.0553 C7H7- 1 91.0553 -0.48
93.0346 C6H5O- 1 93.0346 0.02
93.0711 C7H9- 1 93.071 1.14
95.0502 C6H7O- 1 95.0502 -0.09
97.066 C6H9O- 1 97.0659 0.63
105.071 C8H9- 1 105.071 0.53
106.0425 C7H6O- 1 106.0424 0.53
107.0503 C7H7O- 1 107.0502 0.11
108.0216 C6H4O2- 1 108.0217 -0.26
109.0295 C6H5O2- 1 109.0295 -0.03
109.0659 C7H9O- 1 109.0659 0.01
119.05 C8H7O- 1 119.0502 -1.58
120.0582 C8H8O- 1 120.0581 1.05
121.0296 C7H5O2- 1 121.0295 0.47
121.0659 C8H9O- 1 121.0659 0.18
122.0374 C7H6O2- 1 122.0373 0.26
123.0452 C7H7O2- 1 123.0452 0.46
123.0816 C8H11O- 1 123.0815 0.34
124.0166 C6H4O3- 1 124.0166 0.46
125.0607 C7H9O2- 1 125.0608 -0.66
130.0424 C9H6O- 1 130.0424 0.13
131.0503 C9H7O- 1 131.0502 0.55
133.0659 C9H9O- 1 133.0659 0.24
134.0372 C8H6O2- 1 134.0373 -1.18
135.0452 C8H7O2- 1 135.0452 0.35
135.0816 C9H11O- 1 135.0815 0.75
136.0531 C8H8O2- 1 136.053 0.68
137.0608 C8H9O2- 1 137.0608 0.12
143.0499 C10H7O- 1 143.0502 -2.16
144.0579 C10H8O- 1 144.0581 -1.07
145.0659 C10H9O- 1 145.0659 -0.27
147.045 C9H7O2- 1 147.0452 -0.9
147.0814 C10H11O- 1 147.0815 -0.6
148.0532 C9H8O2- 1 148.053 1.5
149.0606 C9H9O2- 1 149.0608 -1.09
151.0764 C9H11O2- 1 151.0765 -0.48
154.027 C7H6O4- 1 154.0272 -1.09
157.0656 C11H9O- 1 157.0659 -2.03
159.0448 C10H7O2- 1 159.0452 -2.22
159.0815 C11H11O- 1 159.0815 0.01
161.0607 C10H9O2- 1 161.0608 -0.39
162.0686 C10H10O2- 1 162.0686 -0.05
163.0763 C10H11O2- 1 163.0765 -1.06
185.061 C12H9O2- 1 185.0608 1.28
187.0764 C12H11O2- 1 187.0765 -0.34
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
57.0345 12276.4 138
59.0138 539.4 6
69.0346 1031.2 11
79.0554 2331.5 26
80.0268 1395.4 15
81.0347 1234.3 13
83.0504 1404.4 15
91.0553 843.6 9
93.0346 1046.6 11
93.0711 705.7 7
95.0502 14268.3 161
97.066 9298.5 105
105.071 754.8 8
106.0425 1384.5 15
107.0503 20928.5 236
108.0216 8617.8 97
109.0295 1636.7 18
109.0659 5919.7 66
119.05 4655.1 52
120.0582 3776.9 42
121.0296 2839.7 32
121.0659 36876.7 416
122.0374 30616.2 346
123.0452 88386 999
123.0816 13667.8 154
124.0166 722.1 8
125.0607 5873.2 66
130.0424 9249.7 104
131.0503 846.9 9
133.0659 14477.7 163
134.0372 1388.1 15
135.0452 21283.4 240
135.0816 12998.4 146
136.0531 8367.2 94
137.0608 15818.2 178
143.0499 4064.1 45
144.0579 937.3 10
145.0659 12614.4 142
147.045 2262.7 25
147.0814 878 9
148.0532 1198.2 13
149.0606 60639.9 685
151.0764 9102.9 102
154.027 705.9 7
157.0656 1407.5 15
159.0448 1296.7 14
159.0815 1057.3 11
161.0607 783.3 8
162.0686 4046.3 45
163.0763 817.4 9
185.061 728.7 8
187.0764 2521.7 28
//
