ACCESSION: MSBNK-NaToxAq-NA000025
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 150%; 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 150 % (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-5900000000-714bd62bdd4a4b6e9982
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0383 C6H5+ 1 77.0386 -3.37
78.0463 C6H6+ 1 78.0464 -1.75
79.054 C6H7+ 1 79.0542 -2.39
81.0696 C6H9+ 1 81.0699 -3.53
83.049 C5H7O+ 1 83.0491 -1.31
91.0541 C7H7+ 1 91.0542 -1.37
93.0698 C7H9+ 1 93.0699 -1.36
95.0491 C6H7O+ 1 95.0491 -0.55
97.0647 C6H9O+ 1 97.0648 -1.06
103.0541 C8H7+ 1 103.0542 -0.76
104.062 C8H8+ 1 104.0621 -0.38
105.0447 C6H5N2+ 1 105.0447 -0.6
105.0698 C8H9+ 1 105.0699 -1.02
107.049 C7H7O+ 1 107.0491 -1.14
115.0541 C9H7+ 1 115.0542 -1.2
116.062 C9H8+ 1 116.0621 -0.88
117.0699 C9H9+ 1 117.0699 0.16
121.0651 C8H9O+ 1 121.0648 2.25
128.0618 C10H8+ 1 128.0621 -1.58
129.0695 C10H9+ 1 129.0699 -2.56
130.0771 C10H10+ 1 130.0777 -4.44
131.0487 C9H7O+ 1 131.0491 -3.19
133.0649 C9H9O+ 1 133.0648 0.49
141.0695 C11H9+ 1 141.0699 -2.71
147.0801 C10H11O+ 1 147.0804 -2.21
152.062 C12H8+ 1 152.0621 -0.13
153.0693 C12H9+ 1 153.0699 -3.93
155.0599 C10H7N2+ 1 155.0604 -2.97
165.0697 C13H9+ 1 165.0699 -0.89
178.0776 C14H10+ 1 178.0777 -0.62
179.0853 C14H11+ 1 179.0855 -1.17
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
77.0383 12793.6 371
78.0463 2009.7 58
79.054 14062 408
81.0696 3149.6 91
83.049 2461.1 71
91.0541 34382.6 999
93.0698 1896.7 55
95.0491 3159.4 91
97.0647 1439.6 41
103.0541 5497.8 159
104.062 1899 55
105.0447 21178.1 615
105.0698 9903.5 287
107.049 3282.2 95
115.0541 13749.6 399
116.062 2862.1 83
117.0699 4093.5 118
121.0651 1667.5 48
128.0618 12262.7 356
129.0695 6968.4 202
130.0771 895.3 26
131.0487 1398.3 40
133.0649 2532.3 73
141.0695 5197.8 151
147.0801 6131.3 178
152.062 3208.6 93
153.0693 3474.3 100
155.0599 4168.8 121
165.0697 6096.2 177
178.0776 2526.5 73
179.0853 1327.9 38
//
