ACCESSION: MSBNK-NaToxAq-NA000023
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 140%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: Cortisone
CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.1937
CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 53-06-5
CH$LINK: CHEBI 16962
CH$LINK: KEGG C00762
CH$LINK: LIPIDMAPS LMST02030090
CH$LINK: PUBCHEM CID:222786
CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N
CH$LINK: CHEMSPIDER 193441
CH$LINK: COMPTOX DTXSID5022857

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.601 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 361.2009
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-056u-4900000000-f9cafa81d231dc0d6428
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -2.98
  78.0461 C6H6+ 1 78.0464 -3.61
  79.054 C6H7+ 1 79.0542 -2.49
  81.0333 C5H5O+ 1 81.0335 -2.11
  81.0697 C6H9+ 1 81.0699 -2.12
  83.049 C5H7O+ 1 83.0491 -1.59
  91.0541 C7H7+ 1 91.0542 -1.04
  92.062 C7H8+ 1 92.0621 -0.29
  93.0697 C7H9+ 1 93.0699 -1.44
  95.0491 C6H7O+ 1 95.0491 -0.63
  97.0648 C6H9O+ 1 97.0648 -0.19
  103.0542 C8H7+ 1 103.0542 -0.69
  104.0619 C8H8+ 1 104.0621 -1.12
  105.0446 C6H5N2+ 1 105.0447 -0.75
  105.0698 C8H9+ 1 105.0699 -0.87
  107.049 C7H7O+ 1 107.0491 -0.93
  107.0856 C8H11+ 1 107.0855 1.06
  109.0646 C7H9O+ 1 109.0648 -1.36
  115.0541 C9H7+ 1 115.0542 -0.94
  116.062 C9H8+ 1 116.0621 -0.88
  117.0698 C9H9+ 1 117.0699 -0.88
  119.0489 C8H7O+ 1 119.0491 -1.8
  119.0603 C7H7N2+ 1 119.0604 -0.87
  119.0854 C9H11+ 1 119.0855 -1.11
  121.0646 C8H9O+ 1 121.0648 -1.6
  128.0619 C10H8+ 1 128.0621 -1.23
  129.0697 C10H9+ 1 129.0699 -1.38
  130.0775 C10H10+ 1 130.0777 -1.39
  131.049 C9H7O+ 1 131.0491 -0.75
  131.0852 C10H11+ 1 131.0855 -2.44
  132.0566 C9H8O+ 1 132.057 -2.95
  133.0646 C9H9O+ 1 133.0648 -1.69
  141.0696 C11H9+ 1 141.0699 -1.63
  142.0777 C11H10+ 1 142.0777 0.22
  143.0852 C11H11+ 1 143.0855 -2.45
  144.0568 C10H8O+ 1 144.057 -1.2
  145.0647 C10H9O+ 1 145.0648 -0.44
  146.0731 C10H10O+ 1 146.0726 3.53
  147.0803 C10H11O+ 1 147.0804 -1.28
  148.088 C10H12O+ 1 148.0883 -1.49
  152.0618 C12H8+ 1 152.0621 -1.33
  153.0696 C12H9+ 1 153.0699 -1.64
  154.0774 C12H10+ 1 154.0777 -1.83
  155.0599 C10H7N2+ 1 155.0604 -2.88
  155.0852 C12H11+ 1 155.0855 -1.83
  159.0802 C11H11O+ 1 159.0804 -1.32
  165.0696 C13H9+ 1 165.0699 -1.91
  166.0778 C13H10+ 1 166.0777 0.6
  167.0855 C13H11+ 1 167.0855 -0.03
  178.0773 C14H10+ 1 178.0777 -2.33
  179.0858 C14H11+ 1 179.0855 1.56
  181.1015 C14H13+ 1 181.1012 2.04
  189.0693 C15H9+ 1 189.0699 -2.98
  191.0853 C15H11+ 1 191.0855 -1.12
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  77.0383 54328 324
  78.0461 4629.4 27
  79.054 70345.8 419
  81.0333 3137.3 18
  81.0697 16141.4 96
  83.049 18710.3 111
  91.0541 167356.5 999
  92.062 3290.9 19
  93.0697 20691.8 123
  95.0491 16318.6 97
  97.0648 15011.5 89
  103.0542 21315.4 127
  104.0619 10836.2 64
  105.0446 96774.6 577
  105.0698 63176.1 377
  107.049 17497.4 104
  107.0856 5161 30
  109.0646 2795.1 16
  115.0541 59623.2 355
  116.062 12707.9 75
  117.0698 27152.1 162
  119.0489 4222.9 25
  119.0603 3338.7 19
  119.0854 10185.4 60
  121.0646 16108.6 96
  128.0619 60779.1 362
  129.0697 34612.6 206
  130.0775 8474.5 50
  131.049 7563.4 45
  131.0852 6024.3 35
  132.0566 4307.5 25
  133.0646 20033.8 119
  141.0696 31197.5 186
  142.0777 7694.2 45
  143.0852 3613.2 21
  144.0568 3616 21
  145.0647 3236.8 19
  146.0731 2176 12
  147.0803 37985.3 226
  148.088 10221.5 61
  152.0618 11552.5 68
  153.0696 14983.3 89
  154.0774 5189.9 30
  155.0599 13817.6 82
  155.0852 11039.9 65
  159.0802 2356.9 14
  165.0696 24504.3 146
  166.0778 4364.5 26
  167.0855 7834.5 46
  178.0773 10497.7 62
  179.0858 6650.1 39
  181.1015 2334.5 13
  189.0693 2933.3 17
  191.0853 3959 23
//