ACCESSION: MSBNK-LCSB-LU057354
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 573
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3926
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3924
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 358.1780
CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS
53-03-2
CH$LINK: CHEBI
8382
CH$LINK: KEGG
C07370
CH$LINK: LIPIDMAPS
LMST02030180
CH$LINK: PUBCHEM
CID:5865
CH$LINK: INCHIKEY
XOFYZVNMUHMLCC-ZPOLXVRWSA-N
CH$LINK: CHEMSPIDER
5656
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.404 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 297.1132
MS$FOCUSED_ION: PRECURSOR_M/Z 357.1707
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1556327.085938
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00ds-0900000000-62b9a9b1924d21388a35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 0.88
95.0502 C6H7O- 1 95.0502 -0.18
97.0659 C6H9O- 1 97.0659 0.32
107.0502 C7H7O- 1 107.0502 -0.16
108.0218 C6H4O2- 1 108.0217 1.3
109.066 C7H9O- 1 109.0659 0.96
121.0658 C8H9O- 1 121.0659 -0.75
122.0373 C7H6O2- 1 122.0373 -0.27
123.0451 C7H7O2- 1 123.0452 -0.11
123.0815 C8H11O- 1 123.0815 -0.05
125.0608 C7H9O2- 1 125.0608 -0.29
133.0659 C9H9O- 1 133.0659 0.03
135.0452 C8H7O2- 1 135.0452 0.49
135.0815 C9H11O- 1 135.0815 -0.14
136.0529 C8H8O2- 1 136.053 -0.84
137.0607 C8H9O2- 1 137.0608 -0.48
138.0321 C7H6O3- 1 138.0322 -0.72
143.0504 C10H7O- 1 143.0502 1.19
145.0659 C10H9O- 1 145.0659 -0.15
147.0455 C9H7O2- 1 147.0452 2.13
149.0607 C9H9O2- 1 149.0608 -0.52
151.0403 C8H7O3- 1 151.0401 1.5
151.0764 C9H11O2- 1 151.0765 -0.28
157.0658 C11H9O- 1 157.0659 -0.32
159.0817 C11H11O- 1 159.0815 0.96
162.0686 C10H10O2- 1 162.0686 -0.27
163.0765 C10H11O2- 1 163.0765 0.5
168.0427 C8H8O4- 1 168.0428 -0.5
177.0922 C11H13O2- 1 177.0921 0.44
185.0608 C12H9O2- 1 185.0608 0.06
186.0689 C12H10O2- 1 186.0686 1.23
187.0764 C12H11O2- 1 187.0765 -0.15
191.109 C12H15O2- 1 191.1078 6.63
243.1389 C16H19O2- 1 243.1391 -0.82
269.1181 C17H17O3- 1 269.1183 -0.85
282.1263 C18H18O3- 1 282.1261 0.65
284.1416 C18H20O3- 1 284.1418 -0.62
285.1499 C18H21O3- 1 285.1496 1.15
309.1139 C19H17O4- 1 309.1132 2.17
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
57.0346 6335.3 57
95.0502 7202.8 64
97.0659 7762.4 69
107.0502 13036.8 117
108.0218 2497.3 22
109.066 3448.8 31
121.0658 25218.1 227
122.0373 25143.4 226
123.0451 101908.3 918
123.0815 7817.2 70
125.0608 13064.8 117
133.0659 12806.7 115
135.0452 15107.3 136
135.0815 23251.2 209
136.0529 18969.3 171
137.0607 46175.9 416
138.0321 4035.1 36
143.0504 1777.4 16
145.0659 18477.2 166
147.0455 3207.7 28
149.0607 110781.2 999
151.0403 6033.6 54
151.0764 28565 257
157.0658 2402.4 21
159.0817 6705 60
162.0686 16253 146
163.0765 11681.5 105
168.0427 4401.9 39
177.0922 5550.7 50
185.0608 9733.8 87
186.0689 3209 28
187.0764 16178.6 145
191.109 2060.4 18
243.1389 2467.1 22
269.1181 4648.2 41
282.1263 3564.3 32
284.1416 5364.5 48
285.1499 9611.9 86
309.1139 2656.6 23
//
