ACCESSION: MSBNK-LCSB-LU057352
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 30; 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 3943
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3941
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 1483241.175781
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$SPLASH: splash10-004i-0549000000-2712f158a2f537e8f5b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 0.35
  107.0502 C7H7O- 1 107.0502 -0.01
  121.0659 C8H9O- 1 121.0659 0.07
  122.0373 C7H6O2- 1 122.0373 -0.02
  123.0452 C7H7O2- 1 123.0452 0.26
  125.0608 C7H9O2- 1 125.0608 -0.11
  133.066 C9H9O- 1 133.0659 1.18
  135.0451 C8H7O2- 1 135.0452 -0.53
  136.0528 C8H8O2- 1 136.053 -0.95
  137.0607 C8H9O2- 1 137.0608 -0.59
  145.0658 C10H9O- 1 145.0659 -0.57
  149.0607 C9H9O2- 1 149.0608 -0.62
  151.0765 C9H11O2- 1 151.0765 0.33
  162.0687 C10H10O2- 1 162.0686 0.58
  163.0764 C10H11O2- 1 163.0765 -0.25
  176.0844 C11H12O2- 1 176.0843 0.86
  177.0922 C11H13O2- 1 177.0921 0.62
  186.0684 C12H10O2- 1 186.0686 -1.15
  187.0763 C12H11O2- 1 187.0765 -0.56
  191.1079 C12H15O2- 1 191.1078 0.56
  201.0923 C13H13O2- 1 201.0921 1.05
  203.1078 C13H15O2- 1 203.1078 0.39
  269.1185 C17H17O3- 1 269.1183 0.85
  270.1263 C17H18O3- 1 270.1261 0.46
  282.1262 C18H18O3- 1 282.1261 0.11
  284.1421 C18H20O3- 1 284.1418 1.09
  285.1497 C18H21O3- 1 285.1496 0.19
  299.1652 C19H23O3- 1 299.1653 -0.32
  309.1501 C20H21O3- 1 309.1496 1.55
  312.1368 C19H20O4- 1 312.1367 0.37
  324.1363 C20H20O4- 1 324.1367 -1.14
  327.1602 C20H23O4- 1 327.1602 0.06
  339.159 C21H23O4- 1 339.1602 -3.62
  342.1477 C20H22O5- 1 342.1473 1.23
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  57.0346 5332 13
  107.0502 2967.2 7
  121.0659 4176.1 10
  122.0373 2609.9 6
  123.0452 102939.8 264
  125.0608 29344.8 75
  133.066 1912.6 4
  135.0451 2871.4 7
  136.0528 2984.3 7
  137.0607 17773.4 45
  145.0658 8743.8 22
  149.0607 18873.2 48
  151.0765 5773.2 14
  162.0687 3131.8 8
  163.0764 16209.5 41
  176.0844 1833.1 4
  177.0922 18076.5 46
  186.0684 3311.1 8
  187.0763 2519.2 6
  191.1079 8037.3 20
  201.0923 23190.6 59
  203.1078 18249.5 46
  269.1185 13228.7 33
  270.1263 26452.9 67
  282.1262 6555.8 16
  284.1421 18387.4 47
  285.1497 73022.8 187
  299.1652 37849.9 97
  309.1501 11862.9 30
  312.1368 4937.8 12
  324.1363 25392.5 65
  327.1602 388903.9 999
  339.159 2259 5
  342.1477 16370 42
//