ACCESSION: MSBNK-NaToxAq-NA000021
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 130%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130 % (nominal)
AC$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$SPLASH: splash10-056u-4900000000-7d10a998ae5169c1a59e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -3.57
  78.0462 C6H6+ 1 78.0464 -2.04
  79.054 C6H7+ 1 79.0542 -2.87
  81.0333 C5H5O+ 1 81.0335 -2.77
  81.0697 C6H9+ 1 81.0699 -2.59
  83.049 C5H7O+ 1 83.0491 -2.14
  91.0541 C7H7+ 1 91.0542 -1.54
  92.0618 C7H8+ 1 92.0621 -2.86
  93.0697 C7H9+ 1 93.0699 -1.44
  95.049 C6H7O+ 1 95.0491 -1.03
  97.0647 C6H9O+ 1 97.0648 -0.98
  103.0542 C8H7+ 1 103.0542 -0.69
  104.062 C8H8+ 1 104.0621 -0.68
  105.0446 C6H5N2+ 1 105.0447 -1.25
  105.0698 C8H9+ 1 105.0699 -1.16
  107.049 C7H7O+ 1 107.0491 -1.43
  107.0854 C8H11+ 1 107.0855 -0.79
  109.0646 C7H9O+ 1 109.0648 -1.36
  115.0541 C9H7+ 1 115.0542 -1.27
  116.0619 C9H8+ 1 116.0621 -1.66
  117.0697 C9H9+ 1 117.0699 -1.4
  119.0489 C8H7O+ 1 119.0491 -2.06
  119.0603 C7H7N2+ 1 119.0604 -0.67
  119.0854 C9H11+ 1 119.0855 -0.92
  121.0646 C8H9O+ 1 121.0648 -1.47
  128.0618 C10H8+ 1 128.0621 -1.58
  129.0696 C10H9+ 1 129.0699 -1.97
  130.0775 C10H10+ 1 130.0777 -1.86
  131.049 C9H7O+ 1 131.0491 -1.33
  131.0853 C10H11+ 1 131.0855 -2.09
  132.0569 C9H8O+ 1 132.057 -0.64
  133.0645 C9H9O+ 1 133.0648 -1.92
  133.1014 C10H13+ 1 133.1012 1.69
  141.0696 C11H9+ 1 141.0699 -2.28
  142.0774 C11H10+ 1 142.0777 -2.46
  143.0853 C11H11+ 1 143.0855 -1.92
  144.0569 C10H8O+ 1 144.057 -0.67
  145.0644 C10H9O+ 1 145.0648 -2.97
  145.1015 C11H13+ 1 145.1012 2.02
  146.0726 C10H10O+ 1 146.0726 -0.03
  147.0802 C10H11O+ 1 147.0804 -1.9
  148.0879 C10H12O+ 1 148.0883 -2.32
  152.0616 C12H8+ 1 152.0621 -2.74
  153.0696 C12H9+ 1 153.0699 -1.84
  154.0774 C12H10+ 1 154.0777 -2.13
  155.0601 C10H7N2+ 1 155.0604 -1.99
  155.0853 C12H11+ 1 155.0855 -1.73
  157.1008 C12H13+ 1 157.1012 -2.38
  159.0801 C11H11O+ 1 159.0804 -2.09
  165.0696 C13H9+ 1 165.0699 -1.72
  166.0771 C13H10+ 1 166.0777 -3.9
  167.085 C13H11+ 1 167.0855 -2.95
  169.1004 C13H13+ 1 169.1012 -4.3
  171.0806 C12H11O+ 1 171.0804 1.02
  173.0968 C12H13O+ 1 173.0961 3.97
  178.0774 C14H10+ 1 178.0777 -1.48
  179.0856 C14H11+ 1 179.0855 0.37
  181.1013 C14H13+ 1 181.1012 0.61
  189.0694 C15H9+ 1 189.0699 -2.42
  191.0853 C15H11+ 1 191.0855 -0.96
  225.1264 C16H17O+ 1 225.1274 -4.33
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  77.0383 96083.3 291
  78.0462 6146.9 18
  79.054 140600.2 427
  81.0333 7717.9 23
  81.0697 48232.8 146
  83.049 50057.5 152
  91.0541 328765.4 999
  92.0618 6968.2 21
  93.0697 64136.8 194
  95.049 32808.1 99
  97.0647 55162.2 167
  103.0542 49839.7 151
  104.062 17509.1 53
  105.0446 159081.8 483
  105.0698 161735.6 491
  107.049 43937 133
  107.0854 14779.8 44
  109.0646 8293.4 25
  115.0541 103208.4 313
  116.0619 24568.8 74
  117.0697 54983.3 167
  119.0489 5078.8 15
  119.0603 11487.8 34
  119.0854 27820.8 84
  121.0646 49496.2 150
  128.0618 97403.4 295
  129.0696 84589.3 257
  130.0775 34646.6 105
  131.049 13723.3 41
  131.0853 19119.6 58
  132.0569 6502.2 19
  133.0645 49324.4 149
  133.1014 3212 9
  141.0696 59513.2 180
  142.0774 26741.6 81
  143.0853 18445.5 56
  144.0569 6152.8 18
  145.0644 12917.8 39
  145.1015 4838.7 14
  146.0726 7413.7 22
  147.0802 70756.6 215
  148.0879 44202.2 134
  152.0616 19646.6 59
  153.0696 32652.5 99
  154.0774 14647.1 44
  155.0601 24345.5 73
  155.0853 21290.4 64
  157.1008 4600 13
  159.0801 7544 22
  165.0696 44039.6 133
  166.0771 11964.2 36
  167.085 22017.2 66
  169.1004 4073.8 12
  171.0806 3609.8 10
  173.0968 3741.9 11
  178.0774 22028 66
  179.0856 14914.4 45
  181.1013 6287.5 19
  189.0694 4345.1 13
  191.0853 8748.9 26
  225.1264 2906 8
//