ACCESSION: MSBNK-LCSB-LU057355
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 75; 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 3963
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3961
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 1497307.554688
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$SPLASH: splash10-00ds-0900000000-37108fdb35e6cdb470e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0347 C3H5O- 1 57.0346 1.89
  95.0503 C6H7O- 1 95.0502 0.3
  97.066 C6H9O- 1 97.0659 1.58
  107.0503 C7H7O- 1 107.0502 0.48
  108.0218 C6H4O2- 1 108.0217 1.37
  109.066 C7H9O- 1 109.0659 0.89
  119.0502 C8H7O- 1 119.0502 -0.19
  120.0584 C8H8O- 1 120.0581 2.58
  121.0293 C7H5O2- 1 121.0295 -1.5
  121.0659 C8H9O- 1 121.0659 0.19
  122.0373 C7H6O2- 1 122.0373 -0.2
  123.0452 C7H7O2- 1 123.0452 0.33
  123.0815 C8H11O- 1 123.0815 -0.12
  125.0611 C7H9O2- 1 125.0608 2.15
  130.0426 C9H6O- 1 130.0424 1.36
  131.0506 C9H7O- 1 131.0502 2.77
  133.0659 C9H9O- 1 133.0659 0.26
  134.0372 C8H6O2- 1 134.0373 -1.13
  135.0452 C8H7O2- 1 135.0452 0.26
  135.0815 C9H11O- 1 135.0815 -0.48
  136.0531 C8H8O2- 1 136.053 0.73
  137.0609 C8H9O2- 1 137.0608 0.86
  143.0505 C10H7O- 1 143.0502 1.73
  145.0659 C10H9O- 1 145.0659 -0.04
  147.0451 C9H7O2- 1 147.0452 -0.46
  149.0608 C9H9O2- 1 149.0608 -0.01
  151.0401 C8H7O3- 1 151.0401 0.29
  151.0765 C9H11O2- 1 151.0765 0.33
  157.0658 C11H9O- 1 157.0659 -0.32
  159.0446 C10H7O2- 1 159.0452 -3.2
  159.0816 C11H11O- 1 159.0815 0.48
  162.0688 C10H10O2- 1 162.0686 0.96
  168.0431 C8H8O4- 1 168.0428 1.77
  185.061 C12H9O2- 1 185.0608 1.13
  187.0764 C12H11O2- 1 187.0765 -0.31
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  57.0347 7857.7 97
  95.0503 7161.3 88
  97.066 5393.1 66
  107.0503 11879.3 146
  108.0218 6762.3 83
  109.066 3037.1 37
  119.0502 3213.1 39
  120.0584 2347.1 28
  121.0293 4426.6 54
  121.0659 22887.2 282
  122.0373 22241.5 274
  123.0452 77657.8 958
  123.0815 10997.2 135
  125.0611 4694.8 57
  130.0426 6336.7 78
  131.0506 2060.5 25
  133.0659 13964.2 172
  134.0372 2260.4 27
  135.0452 17722.8 218
  135.0815 16928.1 208
  136.0531 11291.6 139
  137.0609 17111.7 211
  143.0505 5543.1 68
  145.0659 11110.7 137
  147.0451 2955.6 36
  149.0608 80924.3 999
  151.0401 3280.6 40
  151.0765 11683.8 144
  157.0658 3409.4 42
  159.0446 3553.7 43
  159.0816 3463.7 42
  162.0688 4283.8 52
  168.0431 2362 29
  185.061 11676.9 144
  187.0764 12162.3 150
//