ACCESSION: MSBNK-Eawag-EQ324356
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00di-0900000000-f76738c3bedb48d0c7a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -0.85
  65.0397 C5H5- 1 65.0397 0.71
  79.0554 C6H7- 1 79.0553 0.71
  80.0268 C5H4O- 1 80.0268 0.71
  81.0346 C5H5O- 1 81.0346 0.64
  83.0504 C5H7O- 1 83.0502 2.19
  85.0294 C4H5O2- 1 85.0295 -0.86
  93.0345 C6H5O- 1 93.0346 -0.52
  95.0503 C6H7O- 1 95.0502 0.65
  97.0659 C6H9O- 1 97.0659 -0.29
  106.0424 C7H6O- 1 106.0424 -0.41
  107.0502 C7H7O- 1 107.0502 -0.08
  108.0217 C6H4O2- 1 108.0217 0.3
  109.0295 C6H5O2- 1 109.0295 0.25
  109.0659 C7H9O- 1 109.0659 0.11
  119.0503 C8H7O- 1 119.0502 0.35
  120.058 C8H8O- 1 120.0581 -0.28
  121.0294 C7H5O2- 1 121.0295 -0.52
  121.0659 C8H9O- 1 121.0659 0.18
  122.0374 C7H6O2- 1 122.0373 0.26
  123.0452 C7H7O2- 1 123.0452 0.38
  123.0816 C8H11O- 1 123.0815 0.34
  130.0425 C9H6O- 1 130.0424 0.36
  131.0502 C9H7O- 1 131.0502 -0.6
  133.066 C9H9O- 1 133.0659 0.84
  134.0373 C8H6O2- 1 134.0373 -0.06
  135.0453 C8H7O2- 1 135.0452 0.79
  135.0815 C9H11O- 1 135.0815 0.08
  136.0526 C8H8O2- 1 136.053 -2.56
  137.0607 C8H9O2- 1 137.0608 -0.46
  143.0502 C10H7O- 1 143.0502 -0.13
  144.0579 C10H8O- 1 144.0581 -1.48
  145.0657 C10H9O- 1 145.0659 -1.02
  146.0372 C9H6O2- 1 146.0373 -0.67
  147.0451 C9H7O2- 1 147.0452 -0.16
  147.0815 C10H11O- 1 147.0815 -0.19
  148.0529 C9H8O2- 1 148.053 -0.26
  149.0607 C9H9O2- 1 149.0608 -0.96
  151.0762 C9H11O2- 1 151.0765 -1.54
  154.0276 C7H6O4- 1 154.0272 2.87
  157.0657 C11H9O- 1 157.0659 -0.95
  159.045 C10H7O2- 1 159.0452 -0.84
  159.0812 C11H11O- 1 159.0815 -2.19
  163.0768 C10H11O2- 1 163.0765 2
  172.0526 C11H8O2- 1 172.053 -2.31
  185.0603 C12H9O2- 1 185.0608 -2.56
  187.0766 C12H11O2- 1 187.0765 1
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  57.0345 9261 169
  65.0397 694.9 12
  79.0554 3313.9 60
  80.0268 1105.3 20
  81.0346 2237.7 41
  83.0504 592.5 10
  85.0294 989.1 18
  93.0345 1351.4 24
  95.0503 10307.8 189
  97.0659 4127.4 75
  106.0424 3459.1 63
  107.0502 16326.7 299
  108.0217 12550.2 230
  109.0295 1223.6 22
  109.0659 3463.3 63
  119.0503 6480.1 118
  120.058 829.8 15
  121.0294 3887.7 71
  121.0659 27905.1 511
  122.0374 31751.1 582
  123.0452 54482.2 999
  123.0816 10100.1 185
  130.0425 10386.9 190
  131.0502 2874.4 52
  133.066 12119.9 222
  134.0373 5640.3 103
  135.0453 13525.4 248
  135.0815 6455.2 118
  136.0526 4192.5 76
  137.0607 5594.1 102
  143.0502 6414.2 117
  144.0579 827.2 15
  145.0657 7381.8 135
  146.0372 975.7 17
  147.0451 3139.8 57
  147.0815 616.7 11
  148.0529 4177 76
  149.0607 36135.3 662
  151.0762 3234.1 59
  154.0276 656.1 12
  157.0657 2142.4 39
  159.045 2151.6 39
  159.0812 578.6 10
  163.0768 811 14
  172.0526 750.9 13
  185.0603 2312 42
  187.0766 871.9 15
//