ACCESSION: MSBNK-NaToxAq-NA000020
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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 9.587 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 361.2013
MS$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$SPLASH: splash10-054o-5900000000-671911e9ad9ccf8faabb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -3.81
  67.054 C5H7+ 1 67.0542 -3.8
  69.0332 C4H5O+ 1 69.0335 -3.9
  69.0696 C5H9+ 1 69.0699 -4.24
  77.0384 C6H5+ 1 77.0386 -2.24
  79.0541 C6H7+ 1 79.0542 -1.84
  81.0697 C6H9+ 1 81.0699 -1.56
  83.049 C5H7O+ 1 83.0491 -1.66
  91.0541 C7H7+ 1 91.0542 -0.9
  92.062 C7H8+ 1 92.0621 -0.18
  93.0698 C7H9+ 1 93.0699 -0.47
  94.0412 C6H6O+ 1 94.0413 -1.48
  95.0491 C6H7O+ 1 95.0491 -0.55
  95.0855 C7H11+ 1 95.0855 -0.31
  97.0647 C6H9O+ 1 97.0648 -0.49
  103.0542 C8H7+ 1 103.0542 0
  104.062 C8H8+ 1 104.0621 -0.89
  105.0446 C6H5N2+ 1 105.0447 -0.76
  105.0698 C8H9+ 1 105.0699 -0.89
  106.0774 C8H10+ 1 106.0777 -3.19
  107.0491 C7H7O+ 1 107.0491 -0.67
  107.0854 C8H11+ 1 107.0855 -0.9
  109.0647 C7H9O+ 1 109.0648 -0.69
  115.0541 C9H7+ 1 115.0542 -0.69
  116.0619 C9H8+ 1 116.0621 -1.56
  117.0697 C9H9+ 1 117.0699 -1.17
  119.0488 C8H7O+ 1 119.0491 -2.47
  119.0603 C7H7N2+ 1 119.0604 -0.25
  119.0854 C9H11+ 1 119.0855 -1.13
  120.057 C8H8O+ 1 120.057 -0.06
  121.0647 C8H9O+ 1 121.0648 -0.9
  123.0806 C8H11O+ 1 123.0804 1.22
  128.0618 C10H8+ 1 128.0621 -1.58
  129.0697 C10H9+ 1 129.0699 -1.47
  130.0775 C10H10+ 1 130.0777 -1.47
  131.0489 C9H7O+ 1 131.0491 -1.88
  131.0853 C10H11+ 1 131.0855 -2.06
  132.057 C9H8O+ 1 132.057 -0.03
  133.0646 C9H9O+ 1 133.0648 -1.65
  133.101 C10H13+ 1 133.1012 -1.49
  135.0802 C9H11O+ 1 135.0804 -1.78
  141.0696 C11H9+ 1 141.0699 -1.98
  142.0775 C11H10+ 1 142.0777 -1.75
  143.0853 C11H11+ 1 143.0855 -1.42
  144.057 C10H8O+ 1 144.057 -0.08
  145.0646 C10H9O+ 1 145.0648 -1.66
  145.101 C11H13+ 1 145.1012 -1.51
  146.0725 C10H10O+ 1 146.0726 -0.71
  147.0802 C10H11O+ 1 147.0804 -1.96
  148.088 C10H12O+ 1 148.0883 -2.07
  152.0618 C12H8+ 1 152.0621 -1.77
  153.0697 C12H9+ 1 153.0699 -1.05
  154.0773 C12H10+ 1 154.0777 -2.42
  155.0601 C10H7N2+ 1 155.0604 -1.87
  155.0853 C12H11+ 1 155.0855 -1.51
  156.0933 C12H12+ 1 156.0934 -0.52
  157.0649 C11H9O+ 1 157.0648 1
  157.1005 C12H13+ 1 157.1012 -4.1
  158.0731 C11H10O+ 1 158.0726 2.84
  159.0802 C11H11O+ 1 159.0804 -1.58
  161.0957 C11H13O+ 1 161.0961 -2.5
  163.1114 C11H15O+ 1 163.1117 -2.1
  165.0695 C13H9+ 1 165.0699 -2.06
  166.0775 C13H10+ 1 166.0777 -1.14
  167.0854 C13H11+ 1 167.0855 -0.96
  168.0929 C13H12+ 1 168.0934 -2.69
  169.1008 C13H13+ 1 169.1012 -1.96
  171.0804 C12H11O+ 1 171.0804 -0.29
  171.1166 C13H15+ 1 171.1168 -1.06
  173.0958 C12H13O+ 1 173.0961 -1.89
  174.104 C12H14O+ 1 174.1039 0.56
  178.0775 C14H10+ 1 178.0777 -1.26
  179.0851 C14H11+ 1 179.0855 -2.62
  180.0934 C14H12+ 1 180.0934 0.18
  181.101 C14H13+ 1 181.1012 -0.91
  183.0803 C13H11O+ 1 183.0804 -0.69
  185.097 C13H13O+ 1 185.0961 4.84
  190.0778 C15H10+ 1 190.0777 0.43
  191.0853 C15H11+ 1 191.0855 -1
  192.093 C15H12+ 1 192.0934 -1.85
  193.1007 C15H13+ 1 193.1012 -2.54
  197.0953 C14H13O+ 1 197.0961 -3.79
  202.0775 C16H10+ 1 202.0777 -1.2
  209.0964 C15H13O+ 1 209.0961 1.57
  211.1121 C15H15O+ 1 211.1117 1.48
  225.1278 C16H17O+ 1 225.1274 1.66
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  65.0383 11311.5 55
  67.054 31769.2 154
  69.0332 5813.4 28
  69.0696 11259.7 54
  77.0384 48003.3 233
  79.0541 99797.6 485
  81.0697 39466.5 192
  83.049 37977.1 184
  91.0541 205328 999
  92.062 2613 12
  93.0698 57006.1 277
  94.0412 2738 13
  95.0491 17110.7 83
  95.0855 9493.4 46
  97.0647 44509.2 216
  103.0542 27033.6 131
  104.062 12012 58
  105.0446 71664.7 348
  105.0698 123295.9 599
  106.0774 2274.3 11
  107.0491 25338.9 123
  107.0854 19073.6 92
  109.0647 13218.2 64
  115.0541 53064.1 258
  116.0619 15233.7 74
  117.0697 39662.1 192
  119.0488 4913.6 23
  119.0603 6499.8 31
  119.0854 29060.1 141
  120.057 2256.9 10
  121.0647 49441.5 240
  123.0806 3774.5 18
  128.0618 52530.5 255
  129.0697 48927.2 238
  130.0775 25852.5 125
  131.0489 5991.8 29
  131.0853 18395.9 89
  132.057 4707.4 22
  133.0646 32954.4 160
  133.101 4282.1 20
  135.0802 4700.7 22
  141.0696 31146.1 151
  142.0775 19708 95
  143.0853 16317.8 79
  144.057 5802.3 28
  145.0646 8714.3 42
  145.101 8325.4 40
  146.0725 3575.3 17
  147.0802 46299.2 225
  148.088 45648.3 222
  152.0618 10595.3 51
  153.0697 19519.4 94
  154.0773 7782.1 37
  155.0601 13445.4 65
  155.0853 17088.7 83
  156.0933 5714 27
  157.0649 2820.8 13
  157.1005 3379.5 16
  158.0731 2758.7 13
  159.0802 6637.1 32
  161.0957 4852.1 23
  163.1114 4253.7 20
  165.0695 24647.3 119
  166.0775 9961 48
  167.0854 16213.6 78
  168.0929 3971.4 19
  169.1008 6966.4 33
  171.0804 3320.8 16
  171.1166 2330.7 11
  173.0958 2642.7 12
  174.104 4673.5 22
  178.0775 11982.3 58
  179.0851 13054.2 63
  180.0934 3243.5 15
  181.101 6362.7 30
  183.0803 2326.5 11
  185.097 1884.1 9
  190.0778 3546.8 17
  191.0853 7092.6 34
  192.093 4149.1 20
  193.1007 5173.7 25
  197.0953 2645.2 12
  202.0775 2187.7 10
  209.0964 2496.7 12
  211.1121 2306.4 11
  225.1278 4022.3 19
//