ACCESSION: MSBNK-LCSB-LU057353
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 45; 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 3955
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3954
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 1615684.495117
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$SPLASH: splash10-009j-0921000000-6512b7f172d3a0045d3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.32
  97.0659 C6H9O- 1 97.0659 0.4
  107.0503 C7H7O- 1 107.0502 0.27
  109.0657 C7H9O- 1 109.0659 -1.98
  120.0586 C8H8O- 1 120.0581 4.29
  121.066 C8H9O- 1 121.0659 0.51
  122.0374 C7H6O2- 1 122.0373 0.36
  123.0452 C7H7O2- 1 123.0452 0.7
  125.0609 C7H9O2- 1 125.0608 0.38
  133.0659 C9H9O- 1 133.0659 0.15
  135.0453 C8H7O2- 1 135.0452 0.94
  135.0816 C9H11O- 1 135.0815 0.42
  136.053 C8H8O2- 1 136.053 0.17
  137.0608 C8H9O2- 1 137.0608 0.3
  138.0322 C7H6O3- 1 138.0322 -0.28
  145.066 C10H9O- 1 145.0659 0.8
  149.0608 C9H9O2- 1 149.0608 -0.01
  151.0401 C8H7O3- 1 151.0401 -0.02
  151.0765 C9H11O2- 1 151.0765 0.43
  159.0814 C11H11O- 1 159.0815 -0.96
  162.0687 C10H10O2- 1 162.0686 0.2
  163.0765 C10H11O2- 1 163.0765 0.41
  168.0432 C8H8O4- 1 168.0428 2.04
  176.0843 C11H12O2- 1 176.0843 0.25
  177.0923 C11H13O2- 1 177.0921 1.05
  185.0608 C12H9O2- 1 185.0608 0.06
  186.0689 C12H10O2- 1 186.0686 1.31
  187.0765 C12H11O2- 1 187.0765 0.34
  191.1079 C12H15O2- 1 191.1078 0.72
  201.092 C13H13O2- 1 201.0921 -0.32
  203.1082 C13H15O2- 1 203.1078 2.27
  243.1392 C16H19O2- 1 243.1391 0.44
  269.1182 C17H17O3- 1 269.1183 -0.39
  270.1264 C17H18O3- 1 270.1261 0.91
  282.1259 C18H18O3- 1 282.1261 -0.97
  284.1417 C18H20O3- 1 284.1418 -0.2
  285.1497 C18H21O3- 1 285.1496 0.4
  297.1492 C19H21O3- 1 297.1496 -1.26
  299.1645 C19H23O3- 1 299.1653 -2.56
  309.1129 C19H17O4- 1 309.1132 -0.99
  309.1495 C20H21O3- 1 309.1496 -0.52
  312.1363 C19H20O4- 1 312.1367 -1.29
  324.1371 C20H20O4- 1 324.1367 1.11
  327.16 C20H23O4- 1 327.1602 -0.41
  342.1459 C20H22O5- 1 342.1473 -3.94
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  57.0346 7343.2 65
  97.0659 3922.5 34
  107.0503 10206.3 90
  109.0657 2078.3 18
  120.0586 2693.6 24
  121.066 11998.6 106
  122.0374 20022.3 178
  123.0452 112117.1 999
  125.0609 23524.7 209
  133.0659 6489.6 57
  135.0453 7102.6 63
  135.0816 16230.7 144
  136.053 22138.9 197
  137.0608 58763.1 523
  138.0322 3213 28
  145.066 16808.3 149
  149.0608 85827 764
  151.0401 11798.7 105
  151.0765 29652.1 264
  159.0814 5601 49
  162.0687 19664.3 175
  163.0765 26681.7 237
  168.0432 10112.6 90
  176.0843 2657.4 23
  177.0923 19608 174
  185.0608 2810.6 25
  186.0689 8396.4 74
  187.0765 8415.6 74
  191.1079 7462.1 66
  201.092 8223.3 73
  203.1082 4470.2 39
  243.1392 4051 36
  269.1182 10993.5 97
  270.1264 20588 183
  282.1259 7546.9 67
  284.1417 19481.2 173
  285.1497 69726.1 621
  297.1492 1790.3 15
  299.1645 3039.4 27
  309.1129 4419 39
  309.1495 11009.1 98
  312.1363 3308.8 29
  324.1371 22768.2 202
  327.16 54989.8 489
  342.1459 2939 26
//